2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C32H40ClN3O4S — CID 132749796

IUPAC2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NCC(C)C)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C32H40ClN3O4S/c1-22(2)19-34-32(38)25(6)35(20-26-9-13-28(33)14-10-26)31(37)21-36(29-15-11-27(12-16-29)23(3)4)41(39,40)30-17-7-24(5)8-18-30/h7-18,22-23,25H,19-21H2,1-6H3,(H,34,38)
InChIKeyUICOLCPKKVVYQG-UHFFFAOYSA-N
MW598.21 g/mol
LogP6.16
Rot. Bonds12

About 2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132749796) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132749796
Molecular FormulaC32H40ClN3O4S
Molecular Weight598.21 g/mol
Exact Mass597.24
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NCC(C)C)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C32H40ClN3O4S/c1-22(2)19-34-32(38)25(6)35(20-26-9-13-28(33)14-10-26)31(37)21-36(29-15-11-27(12-16-29)23(3)4)41(39,40)30-17-7-24(5)8-18-30/h7-18,22-23,25H,19-21H2,1-6H3,(H,34,38)
InChIKeyUICOLCPKKVVYQG-UHFFFAOYSA-N
XLogP6.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.21
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132744362
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074818
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125066833
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125066532
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068572
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132686560
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743180
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743462
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132749832
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050585
2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753958
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132748231

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 132749796) is 2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NCC(C)C)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is UICOLCPKKVVYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O4S/c1-22(2)19-34-32(38)25(6)35(20-26-9-13-28(33)14-10-26)31(37)21-36(29-15-11-27(12-16-29)23(3)4)41(39,40)30-17-7-24(5)8-18-30/h7-18,22-23,25H,19-21H2,1-6H3,(H,34,38).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 598.21 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132749796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).