2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide

C30H28ClN3O4S — CID 22305239

IUPAC2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESCc1ccc(S(=O)(=O)c2cc(Cl)ccc2NCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C30H28ClN3O4S/c1-21-11-14-24(15-12-21)39(37,38)28-19-23(31)13-16-27(28)33-20-29(35)34-26-10-6-5-9-25(26)30(36)32-18-17-22-7-3-2-4-8-22/h2-16,19,33H,17-18,20H2,1H3,(H,32,36)(H,34,35)
InChIKeyBBROBUJWFDOOQU-UHFFFAOYSA-N
MW562.09 g/mol
LogP5.50
Rot. Bonds10

About 2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide

2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 22305239) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is 2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID22305239
Molecular FormulaC30H28ClN3O4S
Molecular Weight562.09 g/mol
Exact Mass561.15
IUPAC Name2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESCc1ccc(S(=O)(=O)c2cc(Cl)ccc2NCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C30H28ClN3O4S/c1-21-11-14-24(15-12-21)39(37,38)28-19-23(31)13-16-27(28)33-20-29(35)34-26-10-6-5-9-25(26)30(36)32-18-17-22-7-3-2-4-8-22/h2-16,19,33H,17-18,20H2,1H3,(H,32,36)(H,34,35)
InChIKeyBBROBUJWFDOOQU-UHFFFAOYSA-N
XLogP5.50
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 22307585
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 5186613
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-N-(2-phenylethyl)benzamide
CID 9103398
2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-N-(2-phenylethyl)benzamide
CID 9103465
2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 3652560
2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 33252278
2-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]-N-(2-phenylethyl)benzamide
CID 9103404
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 4929756
2-[[2-(2-chlorophenyl)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 29456122
2-(5-chloro-2-methylanilino)-N-(2-phenylethyl)acetamide
CID 26439038
3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide
CID 4048482
[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl] 4-methylbenzoate
CID 9018254

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide (CID 22305239) is 2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide is Cc1ccc(S(=O)(=O)c2cc(Cl)ccc2NCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is BBROBUJWFDOOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-21-11-14-24(15-12-21)39(37,38)28-19-23(31)13-16-27(28)33-20-29(35)34-26-10-6-5-9-25(26)30(36)32-18-17-22-7-3-2-4-8-22/h2-16,19,33H,17-18,20H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 562.09 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 22305239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).