2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate

C111H131Br5Cl2F15N21O35S10 — CID 161218032

IUPAC2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccc2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H27BrClF3N4O7S2.C23H28BrF3N4O7S2.C22H25BrClF3N4O7S2.C22H26BrF3N4O7S2.C21H25BrF3N5O7S2/c1-40(35,36)39-12-11-30(6-5-24)22-20(23(26,27)28)14-19(32(33)34)15-21(22)41(37,38)31-9-7-29(8-10-31)16-17-3-2-4-18(25)13-17;1-39(34,35)38-14-13-29(8-7-24)22-20(23(25,26)27)15-19(31(32)33)16-21(22)40(36,37)30-11-9-28(10-12-30)17-18-5-3-2-4-6-18;1-39(34,35)38-12-11-29(6-5-23)21-19(22(25,26)27)14-18(31(32)33)15-20(21)40(36,37)30-9-7-28(8-10-30)17-4-2-3-16(24)13-17;1-38(33,34)37-14-13-28(8-7-23)21-19(22(24,25)26)15-18(30(31)32)16-20(21)39(35,36)29-11-9-27(10-12-29)17-5-3-2-4-6-17;1-38(33,34)37-13-12-28(7-5-22)20-17(21(23,24)25)14-16(30(31)32)15-18(20)39(35,36)29-10-8-27(9-11-29)19-4-2-3-6-26-19/h2-4,13-15H,5-12,16H2,1H3;2-6,15-16H,7-14,17H2,1H3;2-4,13-15H,5-12H2,1H3;2-6,15-16H,7-14H2,1H3;2-4,6,14-15H,5,7-13H2,1H3
InChIKeyUXDCHJWEXYEXBV-UHFFFAOYSA-N
MW3395.45 g/mol
LogP17.20
Rot. Bonds57

About 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate

2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate (PubChem CID 161218032) has the molecular formula C111H131Br5Cl2F15N21O35S10 and a molecular weight of 3395.45 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate
PubChem CID161218032
Molecular FormulaC111H131Br5Cl2F15N21O35S10
Molecular Weight3395.45 g/mol
Exact Mass3387.14
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccc2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H27BrClF3N4O7S2.C23H28BrF3N4O7S2.C22H25BrClF3N4O7S2.C22H26BrF3N4O7S2.C21H25BrF3N5O7S2/c1-40(35,36)39-12-11-30(6-5-24)22-20(23(26,27)28)14-19(32(33)34)15-21(22)41(37,38)31-9-7-29(8-10-31)16-17-3-2-4-18(25)13-17;1-39(34,35)38-14-13-29(8-7-24)22-20(23(25,26)27)15-19(31(32)33)16-21(22)40(36,37)30-11-9-28(10-12-30)17-18-5-3-2-4-6-18;1-39(34,35)38-12-11-29(6-5-23)21-19(22(25,26)27)14-18(31(32)33)15-20(21)40(36,37)30-9-7-28(8-10-30)17-4-2-3-16(24)13-17;1-38(33,34)37-14-13-28(8-7-23)21-19(22(24,25)26)15-18(30(31)32)16-20(21)39(35,36)29-11-9-27(10-12-29)17-5-3-2-4-6-17;1-38(33,34)37-13-12-28(7-5-22)20-17(21(23,24)25)14-16(30(31)32)15-18(20)39(35,36)29-10-8-27(9-11-29)19-4-2-3-6-26-19/h2-4,13-15H,5-12,16H2,1H3;2-6,15-16H,7-14,17H2,1H3;2-4,13-15H,5-12H2,1H3;2-6,15-16H,7-14H2,1H3;2-4,6,14-15H,5,7-13H2,1H3
InChIKeyUXDCHJWEXYEXBV-UHFFFAOYSA-N
XLogP17.20
TPSA664.74 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds57
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003395.45
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate with MolForge

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Related Compounds

2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 156676533
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline
CID 158729375
N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline
CID 156676503
2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate
CID 160737241
2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline
CID 176780749
N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 156676471
[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
CID 175071916
2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
CID 139535393
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
2-[2-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-[(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 158338676
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate (CID 161218032) is 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccc2)CC1.CS(=O)(=O)OCCN(CCBr)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate?
The InChIKey is UXDCHJWEXYEXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClF3N4O7S2.C23H28BrF3N4O7S2.C22H25BrClF3N4O7S2.C22H26BrF3N4O7S2.C21H25BrF3N5O7S2/c1-40(35,36)39-12-11-30(6-5-24)22-20(23(26,27)28)14-19(32(33)34)15-21(22)41(37,38)31-9-7-29(8-10-31)16-17-3-2-4-18(25)13-17;1-39(34,35)38-14-13-29(8-7-24)22-20(23(25,26)27)15-19(31(32)33)16-21(22)40(36,37)30-11-9-28(10-12-30)17-18-5-3-2-4-6-18;1-39(34,35)38-12-11-29(6-5-23)21-19(22(25,26)27)14-18(31(32)33)15-20(21)40(36,37)30-9-7-28(8-10-30)17-4-2-3-16(24)13-17;1-38(33,34)37-14-13-28(8-7-23)21-19(22(24,25)26)15-18(30(31)32)16-20(21)39(35,36)29-11-9-27(10-12-29)17-5-3-2-4-6-17;1-38(33,34)37-13-12-28(7-5-22)20-17(21(23,24)25)14-16(30(31)32)15-18(20)39(35,36)29-10-8-27(9-11-29)19-4-2-3-6-26-19/h2-4,13-15H,5-12,16H2,1H3;2-6,15-16H,7-14,17H2,1H3;2-4,13-15H,5-12H2,1H3;2-6,15-16H,7-14H2,1H3;2-4,6,14-15H,5,7-13H2,1H3.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate?
2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate has a molecular weight of 3395.45 g/mol, XLogP of 17.20, 57 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate is sourced from PubChem (CID 161218032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).