(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide

C25H31Cl2N3O4S — CID 125096722

IUPAC(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1c(Cl)cccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C25H31Cl2N3O4S/c1-17-22(27)12-7-13-23(17)30(35(3,33)34)16-24(31)29(15-19-8-6-9-20(26)14-19)18(2)25(32)28-21-10-4-5-11-21/h6-9,12-14,18,21H,4-5,10-11,15-16H2,1-3H3,(H,28,32)/t18-/m1/s1
InChIKeyOSCZSJROKKEORE-GOSISDBHSA-N
MW540.51 g/mol
LogP4.54
Rot. Bonds9

About (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide

(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125096722) has the molecular formula C25H31Cl2N3O4S and a molecular weight of 540.51 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID125096722
Molecular FormulaC25H31Cl2N3O4S
Molecular Weight540.51 g/mol
Exact Mass539.14
IUPAC Name(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1c(Cl)cccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C25H31Cl2N3O4S/c1-17-22(27)12-7-13-23(17)30(35(3,33)34)16-24(31)29(15-19-8-6-9-20(26)14-19)18(2)25(32)28-21-10-4-5-11-21/h6-9,12-14,18,21H,4-5,10-11,15-16H2,1-3H3,(H,28,32)/t18-/m1/s1
InChIKeyOSCZSJROKKEORE-GOSISDBHSA-N
XLogP4.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125100273
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099757
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198339
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132617562
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125052760
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100550659
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125088510
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125097572
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125056162
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132627699
2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261717
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081728

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125096722) is (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1c(Cl)cccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is OSCZSJROKKEORE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31Cl2N3O4S/c1-17-22(27)12-7-13-23(17)30(35(3,33)34)16-24(31)29(15-19-8-6-9-20(26)14-19)18(2)25(32)28-21-10-4-5-11-21/h6-9,12-14,18,21H,4-5,10-11,15-16H2,1-3H3,(H,28,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 540.51 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125096722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).