benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane

C45H55Cl3F2N6O10S2 — CID 167698660

IUPACbenzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)Nc1ccc(Cl)c(F)c1.CC(C)(C)OC(=O)N1CCNCC1C(=O)Nc1ccc(Cl)c(F)c1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C22H25ClFN3O5S.C16H21ClFN3O3.C6H5ClO2S.CH4/c1-22(2,3)32-21(29)27-12-11-26(33(30,31)16-7-5-4-6-8-16)14-19(27)20(28)25-15-9-10-17(23)18(24)13-15;1-16(2,3)24-15(23)21-7-6-19-9-13(21)14(22)20-10-4-5-11(17)12(18)8-10;7-10(8,9)6-4-2-1-3-5-6;/h4-10,13,19H,11-12,14H2,1-3H3,(H,25,28);4-5,8,13,19H,6-7,9H2,1-3H3,(H,20,22);1-5H;1H4
InChIKeyYARYQPHAAQJIBI-UHFFFAOYSA-N
MW1048.46 g/mol
LogP8.60
Rot. Bonds7

About benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane

benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane (PubChem CID 167698660) has the molecular formula C45H55Cl3F2N6O10S2 and a molecular weight of 1048.46 g/mol. Its IUPAC name is benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane.

Molecular Properties

Compound Namebenzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane
PubChem CID167698660
Molecular FormulaC45H55Cl3F2N6O10S2
Molecular Weight1048.46 g/mol
Exact Mass1046.25
IUPAC Namebenzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)Nc1ccc(Cl)c(F)c1.CC(C)(C)OC(=O)N1CCNCC1C(=O)Nc1ccc(Cl)c(F)c1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C22H25ClFN3O5S.C16H21ClFN3O3.C6H5ClO2S.CH4/c1-22(2,3)32-21(29)27-12-11-26(33(30,31)16-7-5-4-6-8-16)14-19(27)20(28)25-15-9-10-17(23)18(24)13-15;1-16(2,3)24-15(23)21-7-6-19-9-13(21)14(22)20-10-4-5-11(17)12(18)8-10;7-10(8,9)6-4-2-1-3-5-6;/h4-10,13,19H,11-12,14H2,1-3H3,(H,25,28);4-5,8,13,19H,6-7,9H2,1-3H3,(H,20,22);1-5H;1H4
InChIKeyYARYQPHAAQJIBI-UHFFFAOYSA-N
XLogP8.60
TPSA200.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.46
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate;(4-chloro-3-fluorophenyl) 1-(benzenesulfonyl)piperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-ethylsulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate;(4-chloro-3-fluorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
CID 167559809
methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
CID 2954069
N-(4-chloro-3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55796487
(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
CID 126274990
N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane
CID 167627409
(3R)-1-(benzenesulfonyl)-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550014
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 46214621
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601
1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 130221668

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane?
The IUPAC name of benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane (CID 167698660) is benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane.
What is the SMILES notation for benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane?
The canonical SMILES for benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)Nc1ccc(Cl)c(F)c1.CC(C)(C)OC(=O)N1CCNCC1C(=O)Nc1ccc(Cl)c(F)c1.O=S(=O)(Cl)c1ccccc1.
What is the InChIKey of benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane?
The InChIKey is YARYQPHAAQJIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O5S.C16H21ClFN3O3.C6H5ClO2S.CH4/c1-22(2,3)32-21(29)27-12-11-26(33(30,31)16-7-5-4-6-8-16)14-19(27)20(28)25-15-9-10-17(23)18(24)13-15;1-16(2,3)24-15(23)21-7-6-19-9-13(21)14(22)20-10-4-5-11(17)12(18)8-10;7-10(8,9)6-4-2-1-3-5-6;/h4-10,13,19H,11-12,14H2,1-3H3,(H,25,28);4-5,8,13,19H,6-7,9H2,1-3H3,(H,20,22);1-5H;1H4.
What are the key properties of benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane?
benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane has a molecular weight of 1048.46 g/mol, XLogP of 8.60, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;tert-butyl 4-(benzenesulfonyl)-2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 2-[(4-chloro-3-fluorophenyl)carbamoyl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 167698660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).