(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide

C30H34ClN3O4S — CID 125058969

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
SMILESCc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34ClN3O4S/c1-22-27(31)18-11-19-28(22)34(39(37,38)26-16-7-4-8-17-26)21-29(35)33(20-24-12-5-3-6-13-24)23(2)30(36)32-25-14-9-10-15-25/h3-8,11-13,16-19,23,25H,9-10,14-15,20-21H2,1-2H3,(H,32,36)/t23-/m1/s1
InChIKeyQVSJFIZBLCNRLN-HSZRJFAPSA-N
MW568.14 g/mol
LogP5.32
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide (PubChem CID 125058969) has the molecular formula C30H34ClN3O4S and a molecular weight of 568.14 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
PubChem CID125058969
Molecular FormulaC30H34ClN3O4S
Molecular Weight568.14 g/mol
Exact Mass567.20
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
SMILESCc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34ClN3O4S/c1-22-27(31)18-11-19-28(22)34(39(37,38)26-16-7-4-8-17-26)21-29(35)33(20-24-12-5-3-6-13-24)23(2)30(36)32-25-14-9-10-15-25/h3-8,11-13,16-19,23,25H,9-10,14-15,20-21H2,1-2H3,(H,32,36)/t23-/m1/s1
InChIKeyQVSJFIZBLCNRLN-HSZRJFAPSA-N
XLogP5.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.14
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059563
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]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059598
(2R)-2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125057415
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050129
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132638456
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125053510
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176627
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062514
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132638460
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125052337
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100549644

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide (CID 125058969) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide is Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
The InChIKey is QVSJFIZBLCNRLN-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H34ClN3O4S/c1-22-27(31)18-11-19-28(22)34(39(37,38)26-16-7-4-8-17-26)21-29(35)33(20-24-12-5-3-6-13-24)23(2)30(36)32-25-14-9-10-15-25/h3-8,11-13,16-19,23,25H,9-10,14-15,20-21H2,1-2H3,(H,32,36)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide has a molecular weight of 568.14 g/mol, XLogP of 5.32, 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)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125058969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).