4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

C25H27ClN2O7S3 — CID 58129016

IUPAC4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)CCCS(=O)(=O)CC(=O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H27ClN2O7S3/c1-36(30,31)15-4-16-37(32,33)19-25(29)21-8-6-20(7-9-21)17-28(18-23-5-2-3-14-27-23)38(34,35)24-12-10-22(26)11-13-24/h2-3,5-14H,4,15-19H2,1H3
InChIKeyJMYVJTBAFAKJES-UHFFFAOYSA-N
MW599.15 g/mol
LogP3.16
Rot. Bonds13

About 4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 58129016) has the molecular formula C25H27ClN2O7S3 and a molecular weight of 599.15 g/mol. Its IUPAC name is 4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID58129016
Molecular FormulaC25H27ClN2O7S3
Molecular Weight599.15 g/mol
Exact Mass598.07
IUPAC Name4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)CCCS(=O)(=O)CC(=O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H27ClN2O7S3/c1-36(30,31)15-4-16-37(32,33)19-25(29)21-8-6-20(7-9-21)17-28(18-23-5-2-3-14-27-23)38(34,35)24-12-10-22(26)11-13-24/h2-3,5-14H,4,15-19H2,1H3
InChIKeyJMYVJTBAFAKJES-UHFFFAOYSA-N
XLogP3.16
TPSA135.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
N-[1-(4-chlorophenyl)cyclopropyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
CID 58128904
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-cyclopropylsulfonylbenzamide
CID 58129059
2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid
CID 58129131
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-naphthalen-2-ylbenzamide
CID 58128885
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[1-(4-methylphenyl)cyclopropyl]benzamide
CID 143874486
4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 58129209
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide
CID 58129149
N,N-dibenzyl-4-[2-(4-chlorophenoxy)acetyl]benzenesulfonamide
CID 18669510
4-chloro-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 121084748
tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 70792741
4-chloro-N-(2-pyridin-2-ylethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 58128995

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 58129016) is 4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is CS(=O)(=O)CCCS(=O)(=O)CC(=O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is JMYVJTBAFAKJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O7S3/c1-36(30,31)15-4-16-37(32,33)19-25(29)21-8-6-20(7-9-21)17-28(18-23-5-2-3-14-27-23)38(34,35)24-12-10-22(26)11-13-24/h2-3,5-14H,4,15-19H2,1H3.
What are the key properties of 4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 599.15 g/mol, XLogP of 3.16, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 58129016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).