N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

C26H25Cl2N3O4S — CID 59749751

IUPACN-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2nccn2C)c2ccc(Cl)cc2Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C26H25Cl2N3O4S/c1-30-13-12-29-26(30)17-31(36(32,33)21-9-11-24(34-2)25(16-21)35-3)23-10-8-20(27)15-19(23)14-18-6-4-5-7-22(18)28/h4-13,15-16H,14,17H2,1-3H3
InChIKeyCUIWDIWUWCZXPT-UHFFFAOYSA-N
MW546.48 g/mol
LogP5.73
Rot. Bonds9

About N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (PubChem CID 59749751) has the molecular formula C26H25Cl2N3O4S and a molecular weight of 546.48 g/mol. Its IUPAC name is N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
PubChem CID59749751
Molecular FormulaC26H25Cl2N3O4S
Molecular Weight546.48 g/mol
Exact Mass545.09
IUPAC NameN-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2nccn2C)c2ccc(Cl)cc2Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C26H25Cl2N3O4S/c1-30-13-12-29-26(30)17-31(36(32,33)21-9-11-24(34-2)25(16-21)35-3)23-10-8-20(27)15-19(23)14-18-6-4-5-7-22(18)28/h4-13,15-16H,14,17H2,1-3H3
InChIKeyCUIWDIWUWCZXPT-UHFFFAOYSA-N
XLogP5.73
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 58941172
N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 70328632
N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68563791
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(cyclopropylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 58941394
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132697195
4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide
CID 58941366
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 58941195
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 58941270
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646671
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100553557
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100553567
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100672553

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (CID 59749751) is N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2nccn2C)c2ccc(Cl)cc2Cc2ccccc2Cl)cc1OC.
What is the InChIKey of N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is CUIWDIWUWCZXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4S/c1-30-13-12-29-26(30)17-31(36(32,33)21-9-11-24(34-2)25(16-21)35-3)23-10-8-20(27)15-19(23)14-18-6-4-5-7-22(18)28/h4-13,15-16H,14,17H2,1-3H3.
What are the key properties of N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 546.48 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 59749751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).