2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide

C25H31BrClN3O4S — CID 133198397

IUPAC2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1cc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C25H31BrClN3O4S/c1-17-13-22(11-12-23(17)26)30(35(3,33)34)16-24(31)29(15-19-7-6-8-20(27)14-19)18(2)25(32)28-21-9-4-5-10-21/h6-8,11-14,18,21H,4-5,9-10,15-16H2,1-3H3,(H,28,32)
InChIKeyYQQXHQZGACKIAP-UHFFFAOYSA-N
MW584.96 g/mol
LogP4.65
Rot. Bonds9

About 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 133198397) has the molecular formula C25H31BrClN3O4S and a molecular weight of 584.96 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID133198397
Molecular FormulaC25H31BrClN3O4S
Molecular Weight584.96 g/mol
Exact Mass583.09
IUPAC Name2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1cc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C25H31BrClN3O4S/c1-17-13-22(11-12-23(17)26)30(35(3,33)34)16-24(31)29(15-19-7-6-8-20(27)14-19)18(2)25(32)28-21-9-4-5-10-21/h6-8,11-14,18,21H,4-5,9-10,15-16H2,1-3H3,(H,28,32)
InChIKeyYQQXHQZGACKIAP-UHFFFAOYSA-N
XLogP4.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.96
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261689
2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132629401
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261696
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196358
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125087360
2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198351
(2R)-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125080907
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125070703
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550184
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125097572
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125098343
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100550659

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 133198397) is 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1cc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is YQQXHQZGACKIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrClN3O4S/c1-17-13-22(11-12-23(17)26)30(35(3,33)34)16-24(31)29(15-19-7-6-8-20(27)14-19)18(2)25(32)28-21-9-4-5-10-21/h6-8,11-14,18,21H,4-5,9-10,15-16H2,1-3H3,(H,28,32).
What are the key properties of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 584.96 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133198397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).