2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide

C28H25ClN2O3S — CID 43916637

IUPAC2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(C(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C28H25ClN2O3S/c1-19-8-12-22(13-9-19)27(21-6-4-3-5-7-21)30-28(32)25-18-23(14-17-26(25)29)31-35(33,34)24-15-10-20(2)11-16-24/h3-18,27,31H,1-2H3,(H,30,32)
InChIKeyVRCOTJKFKSHFRM-UHFFFAOYSA-N
MW505.04 g/mol
LogP6.28
Rot. Bonds7

About 2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide

2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 43916637) has the molecular formula C28H25ClN2O3S and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID43916637
Molecular FormulaC28H25ClN2O3S
Molecular Weight505.04 g/mol
Exact Mass504.13
IUPAC Name2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(C(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C28H25ClN2O3S/c1-19-8-12-22(13-9-19)27(21-6-4-3-5-7-21)30-28(32)25-18-23(14-17-26(25)29)31-35(33,34)24-15-10-20(2)11-16-24/h3-18,27,31H,1-2H3,(H,30,32)
InChIKeyVRCOTJKFKSHFRM-UHFFFAOYSA-N
XLogP6.28
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(benzenesulfonamido)-2-chloro-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 30390651
2-chloro-5-[(4-methylphenyl)sulfonylamino]-N-phenylbenzamide
CID 92683065
N-[(R)-(4-methylphenyl)-phenylmethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 28576591
2-chloro-N-(3,4-dichlorophenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 46778231
2-chloro-N-(3-methylbutan-2-yl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 133250022
2-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 92680132
N-(2-bromophenyl)-2-chloro-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 28572809
4-chloro-N-[(S)-(4-methylphenyl)-phenylmethyl]-3-(phenylsulfamoyl)benzamide
CID 99949871
5-(benzenesulfonamido)-2-chloro-N-(3,5-dimethylphenyl)benzamide
CID 28575633
4-(benzenesulfonamido)-2-chloro-N-(4-methylphenyl)benzamide
CID 43910172
2-chloro-4-[(4-chlorophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 132674716
2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 99952414

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of 2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide (CID 43916637) is 2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for 2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(C(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c2ccccc2)cc1.
What is the InChIKey of 2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is VRCOTJKFKSHFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3S/c1-19-8-12-22(13-9-19)27(21-6-4-3-5-7-21)30-28(32)25-18-23(14-17-26(25)29)31-35(33,34)24-15-10-20(2)11-16-24/h3-18,27,31H,1-2H3,(H,30,32).
What are the key properties of 2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 505.04 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 43916637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).