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

C24H31BrClN3O4S — CID 100567684

IUPAC(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H31BrClN3O4S/c1-5-13-27-24(31)22(6-2)28(15-18-9-7-8-10-21(18)26)23(30)16-29(34(4,32)33)19-11-12-20(25)17(3)14-19/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,27,31)/t22-/m1/s1
InChIKeySTYFBLZUDMPTGQ-JOCHJYFZSA-N
MW572.95 g/mol
LogP4.51
Rot. Bonds11

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

(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100567684) has the molecular formula C24H31BrClN3O4S and a molecular weight of 572.95 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100567684
Molecular FormulaC24H31BrClN3O4S
Molecular Weight572.95 g/mol
Exact Mass571.09
IUPAC Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H31BrClN3O4S/c1-5-13-27-24(31)22(6-2)28(15-18-9-7-8-10-21(18)26)23(30)16-29(34(4,32)33)19-11-12-20(25)17(3)14-19/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,27,31)/t22-/m1/s1
InChIKeySTYFBLZUDMPTGQ-JOCHJYFZSA-N
XLogP4.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.95
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide 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

2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132684393
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132689684
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566220
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132742480
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100566431
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566718
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566620
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100567853
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132689164
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132736524
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100554360
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565350

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 100567684) is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is STYFBLZUDMPTGQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31BrClN3O4S/c1-5-13-27-24(31)22(6-2)28(15-18-9-7-8-10-21(18)26)23(30)16-29(34(4,32)33)19-11-12-20(25)17(3)14-19/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,27,31)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 572.95 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100567684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).