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

C25H31BrClN3O4S — CID 133261696

IUPAC2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C25H31BrClN3O4S/c1-18(25(32)28-22-9-4-3-5-10-22)29(16-19-7-6-8-21(27)15-19)24(31)17-30(35(2,33)34)23-13-11-20(26)12-14-23/h6-8,11-15,18,22H,3-5,9-10,16-17H2,1-2H3,(H,28,32)
InChIKeySROBLJBHEOXRDB-UHFFFAOYSA-N
MW584.96 g/mol
LogP4.73
Rot. Bonds9

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

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 133261696) has the molecular formula C25H31BrClN3O4S and a molecular weight of 584.96 g/mol. Its IUPAC name is 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID133261696
Molecular FormulaC25H31BrClN3O4S
Molecular Weight584.96 g/mol
Exact Mass583.09
IUPAC Name2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C25H31BrClN3O4S/c1-18(25(32)28-22-9-4-3-5-10-22)29(16-19-7-6-8-21(27)15-19)24(31)17-30(35(2,33)34)23-13-11-20(26)12-14-23/h6-8,11-15,18,22H,3-5,9-10,16-17H2,1-2H3,(H,28,32)
InChIKeySROBLJBHEOXRDB-UHFFFAOYSA-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

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125098343
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567413
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132627052
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261689
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198397
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550184
2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198351
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132621647
(2R)-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125080907
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100550659
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561392
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125099026

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 133261696) is 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is SROBLJBHEOXRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrClN3O4S/c1-18(25(32)28-22-9-4-3-5-10-22)29(16-19-7-6-8-21(27)15-19)24(31)17-30(35(2,33)34)23-13-11-20(26)12-14-23/h6-8,11-15,18,22H,3-5,9-10,16-17H2,1-2H3,(H,28,32).
What are the key properties of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(4-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 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133261696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).