(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C25H31BrClN3O4S — CID 100550659

IUPAC(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C25H31BrClN3O4S/c1-18(25(32)28-21-11-4-3-5-12-21)29(16-19-9-8-10-20(27)15-19)24(31)17-30(35(2,33)34)23-14-7-6-13-22(23)26/h6-10,13-15,18,21H,3-5,11-12,16-17H2,1-2H3,(H,28,32)/t18-/m0/s1
InChIKeyRCYMPCCCJYNKRO-SFHVURJKSA-N
MW584.96 g/mol
LogP4.73
Rot. Bonds9

About (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100550659) has the molecular formula C25H31BrClN3O4S and a molecular weight of 584.96 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100550659
Molecular FormulaC25H31BrClN3O4S
Molecular Weight584.96 g/mol
Exact Mass583.09
IUPAC Name(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C25H31BrClN3O4S/c1-18(25(32)28-21-11-4-3-5-12-21)29(16-19-9-8-10-20(27)15-19)24(31)17-30(35(2,33)34)23-14-7-6-13-22(23)26/h6-10,13-15,18,21H,3-5,11-12,16-17H2,1-2H3,(H,28,32)/t18-/m0/s1
InChIKeyRCYMPCCCJYNKRO-SFHVURJKSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125096722
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132621645
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261696
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125100273
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198339
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198908
2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175126
2-[(3-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175128
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081728
2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261717
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198397
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100550659) is (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is RCYMPCCCJYNKRO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31BrClN3O4S/c1-18(25(32)28-21-11-4-3-5-12-21)29(16-19-9-8-10-20(27)15-19)24(31)17-30(35(2,33)34)23-14-7-6-13-22(23)26/h6-10,13-15,18,21H,3-5,11-12,16-17H2,1-2H3,(H,28,32)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 584.96 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100550659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).