2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide

C26H28ClN3O4S — CID 126031687

IUPAC2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H28ClN3O4S/c1-17(2)28-26(32)21-8-5-6-10-23(21)29-25(31)16-30(24-11-7-9-22(27)19(24)4)35(33,34)20-14-12-18(3)13-15-20/h5-15,17H,16H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyLOPVTEQXDSRZPD-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.93
Rot. Bonds8

About 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide

2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide (PubChem CID 126031687) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
PubChem CID126031687
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H28ClN3O4S/c1-17(2)28-26(32)21-8-5-6-10-23(21)29-25(31)16-30(24-11-7-9-22(27)19(24)4)35(33,34)20-14-12-18(3)13-15-20/h5-15,17H,16H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyLOPVTEQXDSRZPD-UHFFFAOYSA-N
XLogP4.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126119056
N-benzyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031695
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1210589
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892
N-(2-chlorophenyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1303550
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1317743
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1317744
N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126121860
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126128084
N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126118603
2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 3652560
2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbenzamide
CID 21371690

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide (CID 126031687) is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is LOPVTEQXDSRZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-17(2)28-26(32)21-8-5-6-10-23(21)29-25(31)16-30(24-11-7-9-22(27)19(24)4)35(33,34)20-14-12-18(3)13-15-20/h5-15,17H,16H2,1-4H3,(H,28,32)(H,29,31).
What are the key properties of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide?
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 514.05 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 126031687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).