2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C30H28ClN3O4S — CID 2430647

IUPAC2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H28ClN3O4S/c1-21-17-18-24(31)19-28(21)34(39(37,38)25-13-7-4-8-14-25)20-29(35)33-27-16-10-9-15-26(27)30(36)32-22(2)23-11-5-3-6-12-23/h3-19,22H,20H2,1-2H3,(H,32,36)(H,33,35)/t22-/m0/s1
InChIKeyOBXXRASFNQWMKI-QFIPXVFZSA-N
MW562.09 g/mol
LogP5.97
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 2430647) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID2430647
Molecular FormulaC30H28ClN3O4S
Molecular Weight562.09 g/mol
Exact Mass561.15
IUPAC Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H28ClN3O4S/c1-21-17-18-24(31)19-28(21)34(39(37,38)25-13-7-4-8-14-25)20-29(35)33-27-16-10-9-15-26(27)30(36)32-22(2)23-11-5-3-6-12-23/h3-19,22H,20H2,1-2H3,(H,32,36)(H,33,35)/t22-/m0/s1
InChIKeyOBXXRASFNQWMKI-QFIPXVFZSA-N
XLogP5.97
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126136076
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126126194
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126143977
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126414906
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(5-chloro-2-methylphenyl)acetamide
CID 51343675
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126128321
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100695625
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126144509
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126182722
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126125465
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 124549969
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43892979

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 2430647) is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is OBXXRASFNQWMKI-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-21-17-18-24(31)19-28(21)34(39(37,38)25-13-7-4-8-14-25)20-29(35)33-27-16-10-9-15-26(27)30(36)32-22(2)23-11-5-3-6-12-23/h3-19,22H,20H2,1-2H3,(H,32,36)(H,33,35)/t22-/m0/s1.
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 562.09 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 2430647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).