2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C35H37BrClN3O5S — CID 132647537

IUPAC2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C35H37BrClN3O5S/c1-4-19-38-35(42)32(21-26-9-6-5-7-10-26)39(23-27-11-8-12-28(37)20-27)34(41)24-40(29-15-13-25(2)14-16-29)46(43,44)30-17-18-33(45-3)31(36)22-30/h5-18,20,22,32H,4,19,21,23-24H2,1-3H3,(H,38,42)
InChIKeyDTIZAAAOKBQFFC-UHFFFAOYSA-N
MW727.12 g/mol
LogP6.78
Rot. Bonds14

About 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132647537) has the molecular formula C35H37BrClN3O5S and a molecular weight of 727.12 g/mol. Its IUPAC name is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132647537
Molecular FormulaC35H37BrClN3O5S
Molecular Weight727.12 g/mol
Exact Mass725.13
IUPAC Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C35H37BrClN3O5S/c1-4-19-38-35(42)32(21-26-9-6-5-7-10-26)39(23-27-11-8-12-28(37)20-27)34(41)24-40(29-15-13-25(2)14-16-29)46(43,44)30-17-18-33(45-3)31(36)22-30/h5-18,20,22,32H,4,19,21,23-24H2,1-3H3,(H,38,42)
InChIKeyDTIZAAAOKBQFFC-UHFFFAOYSA-N
XLogP6.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.12
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide 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-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132646984
(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125082968
2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132643194
2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645959
(2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100539608
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132641749
2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212064
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647217
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132698498
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607715
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133201344
(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573821

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132647537) is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is DTIZAAAOKBQFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrClN3O5S/c1-4-19-38-35(42)32(21-26-9-6-5-7-10-26)39(23-27-11-8-12-28(37)20-27)34(41)24-40(29-15-13-25(2)14-16-29)46(43,44)30-17-18-33(45-3)31(36)22-30/h5-18,20,22,32H,4,19,21,23-24H2,1-3H3,(H,38,42).
What are the key properties of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 727.12 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132647537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).