(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide

C31H36ClN3O4S — CID 125053510

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C31H36ClN3O4S/c1-22-12-11-19-29(23(22)2)35(40(38,39)27-16-5-4-6-17-27)21-30(36)34(20-25-13-7-10-18-28(25)32)24(3)31(37)33-26-14-8-9-15-26/h4-7,10-13,16-19,24,26H,8-9,14-15,20-21H2,1-3H3,(H,33,37)/t24-/m1/s1
InChIKeyHDOAXNCTPCQKTC-XMMPIXPASA-N
MW582.17 g/mol
LogP5.63
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125053510) has the molecular formula C31H36ClN3O4S and a molecular weight of 582.17 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID125053510
Molecular FormulaC31H36ClN3O4S
Molecular Weight582.17 g/mol
Exact Mass581.21
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C31H36ClN3O4S/c1-22-12-11-19-29(23(22)2)35(40(38,39)27-16-5-4-6-17-27)21-30(36)34(20-25-13-7-10-18-28(25)32)24(3)31(37)33-26-14-8-9-15-26/h4-7,10-13,16-19,24,26H,8-9,14-15,20-21H2,1-3H3,(H,33,37)/t24-/m1/s1
InChIKeyHDOAXNCTPCQKTC-XMMPIXPASA-N
XLogP5.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.17
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125052337
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059598
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062514
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125049046
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050129
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634818
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132641770
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 125058969
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061791
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132639818
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627528
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125094315

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125053510) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is HDOAXNCTPCQKTC-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36ClN3O4S/c1-22-12-11-19-29(23(22)2)35(40(38,39)27-16-5-4-6-17-27)21-30(36)34(20-25-13-7-10-18-28(25)32)24(3)31(37)33-26-14-8-9-15-26/h4-7,10-13,16-19,24,26H,8-9,14-15,20-21H2,1-3H3,(H,33,37)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 582.17 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125053510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).