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

C22H27BrClN3O4S — CID 132687242

IUPAC2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C22H27BrClN3O4S/c1-4-20(22(29)25-5-2)26(14-16-6-10-18(24)11-7-16)21(28)15-27(32(3,30)31)19-12-8-17(23)9-13-19/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,29)
InChIKeySGTYHBGQIHDUNA-UHFFFAOYSA-N
MW544.90 g/mol
LogP3.81
Rot. Bonds10

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

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132687242) has the molecular formula C22H27BrClN3O4S and a molecular weight of 544.90 g/mol. Its IUPAC name is 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132687242
Molecular FormulaC22H27BrClN3O4S
Molecular Weight544.90 g/mol
Exact Mass543.06
IUPAC Name2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C22H27BrClN3O4S/c1-4-20(22(29)25-5-2)26(14-16-6-10-18(24)11-7-16)21(28)15-27(32(3,30)31)19-12-8-17(23)9-13-19/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,29)
InChIKeySGTYHBGQIHDUNA-UHFFFAOYSA-N
XLogP3.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.90
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide 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-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132676796
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573052
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559274
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100572989
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579363
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132684016
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538820
2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944772
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573080
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625260
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100573279
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132679538

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide (CID 132687242) is 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is SGTYHBGQIHDUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClN3O4S/c1-4-20(22(29)25-5-2)26(14-16-6-10-18(24)11-7-16)21(28)15-27(32(3,30)31)19-12-8-17(23)9-13-19/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,29).
What are the key properties of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 544.90 g/mol, XLogP of 3.81, 10 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]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132687242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).