2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide

C36H32ClN3O4S — CID 126143977

IUPAC2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H32ClN3O4S/c1-25-17-22-30(37)23-34(25)40(45(43,44)31-13-7-4-8-14-31)24-27-18-20-29(21-19-27)35(41)39-33-16-10-9-15-32(33)36(42)38-26(2)28-11-5-3-6-12-28/h3-23,26H,24H2,1-2H3,(H,38,42)(H,39,41)/t26-/m1/s1
InChIKeyYBCCKDRAJQNIOJ-AREMUKBSSA-N
MW638.19 g/mol
LogP7.79
Rot. Bonds10

About 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide

2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 126143977) has the molecular formula C36H32ClN3O4S and a molecular weight of 638.19 g/mol. Its IUPAC name is 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID126143977
Molecular FormulaC36H32ClN3O4S
Molecular Weight638.19 g/mol
Exact Mass637.18
IUPAC Name2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H32ClN3O4S/c1-25-17-22-30(37)23-34(25)40(45(43,44)31-13-7-4-8-14-31)24-27-18-20-29(21-19-27)35(41)39-33-16-10-9-15-32(33)36(42)38-26(2)28-11-5-3-6-12-28/h3-23,26H,24H2,1-2H3,(H,38,42)(H,39,41)/t26-/m1/s1
InChIKeyYBCCKDRAJQNIOJ-AREMUKBSSA-N
XLogP7.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.19
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide with MolForge

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Related Compounds

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(2-methylphenyl)benzamide
CID 2262442
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2430647
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
CID 124539918
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide
CID 126030596
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94864600
2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126116430
ethyl 4-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46763339
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 1279935
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126136076
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide
CID 126032334
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100695625
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880490

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide (CID 126143977) is 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide is Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is YBCCKDRAJQNIOJ-AREMUKBSSA-N. The full InChI is InChI=1S/C36H32ClN3O4S/c1-25-17-22-30(37)23-34(25)40(45(43,44)31-13-7-4-8-14-31)24-27-18-20-29(21-19-27)35(41)39-33-16-10-9-15-32(33)36(42)38-26(2)28-11-5-3-6-12-28/h3-23,26H,24H2,1-2H3,(H,38,42)(H,39,41)/t26-/m1/s1.
What are the key properties of 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 638.19 g/mol, XLogP of 7.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 126143977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).