N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide

C30H28ClN3O5S — CID 126034218

IUPACN-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H28ClN3O5S/c1-21-12-15-24(16-13-21)40(37,38)34(27-18-23(31)14-17-28(27)39-2)20-29(35)33-26-11-7-6-10-25(26)30(36)32-19-22-8-4-3-5-9-22/h3-18H,19-20H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyDYNLPHFXMCFJSV-UHFFFAOYSA-N
MW578.09 g/mol
LogP5.42
Rot. Bonds10

About N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide

N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide (PubChem CID 126034218) has the molecular formula C30H28ClN3O5S and a molecular weight of 578.09 g/mol. Its IUPAC name is N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
PubChem CID126034218
Molecular FormulaC30H28ClN3O5S
Molecular Weight578.09 g/mol
Exact Mass577.14
IUPAC NameN-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H28ClN3O5S/c1-21-12-15-24(16-13-21)40(37,38)34(27-18-23(31)14-17-28(27)39-2)20-29(35)33-26-11-7-6-10-25(26)30(36)32-19-22-8-4-3-5-9-22/h3-18H,19-20H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyDYNLPHFXMCFJSV-UHFFFAOYSA-N
XLogP5.42
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.09
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126126194
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126139167
N-benzyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 23823171
N-benzyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 1311681
N-benzyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126029957
N-benzyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031358
N-benzyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031695
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 5186613
ethyl 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]benzoate
CID 1372928
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 2239418
N-(5-chloro-2-methoxyphenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344513
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1372126

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The IUPAC name of N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide (CID 126034218) is N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide is COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The InChIKey is DYNLPHFXMCFJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5S/c1-21-12-15-24(16-13-21)40(37,38)34(27-18-23(31)14-17-28(27)39-2)20-29(35)33-26-11-7-6-10-25(26)30(36)32-19-22-8-4-3-5-9-22/h3-18H,19-20H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide has a molecular weight of 578.09 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide is sourced from PubChem (CID 126034218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).