2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate

C22H29BrN4O7S2 — CID 156676609

IUPAC2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C22H29BrN4O7S2/c1-18-16-20(27(28)29)17-21(22(18)25(9-8-23)14-15-34-35(2,30)31)36(32,33)26-12-10-24(11-13-26)19-6-4-3-5-7-19/h3-7,16-17H,8-15H2,1-2H3
InChIKeyGIXYYUSKCZCNCE-UHFFFAOYSA-N
MW605.53 g/mol
LogP2.59
Rot. Bonds11

About 2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate (PubChem CID 156676609) has the molecular formula C22H29BrN4O7S2 and a molecular weight of 605.53 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
PubChem CID156676609
Molecular FormulaC22H29BrN4O7S2
Molecular Weight605.53 g/mol
Exact Mass604.07
IUPAC Name2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C22H29BrN4O7S2/c1-18-16-20(27(28)29)17-21(22(18)25(9-8-23)14-15-34-35(2,30)31)36(32,33)26-12-10-24(11-13-26)19-6-4-3-5-7-19/h3-7,16-17H,8-15H2,1-2H3
InChIKeyGIXYYUSKCZCNCE-UHFFFAOYSA-N
XLogP2.59
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.53
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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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-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976
2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676447
[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
CID 175071916
N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 156676471
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
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
N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
CID 139535385
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate (CID 156676609) is 2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1N(CCBr)CCOS(C)(=O)=O.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate?
The InChIKey is GIXYYUSKCZCNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O7S2/c1-18-16-20(27(28)29)17-21(22(18)25(9-8-23)14-15-34-35(2,30)31)36(32,33)26-12-10-24(11-13-26)19-6-4-3-5-7-19/h3-7,16-17H,8-15H2,1-2H3.
What are the key properties of 2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate has a molecular weight of 605.53 g/mol, XLogP of 2.59, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate is sourced from PubChem (CID 156676609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).