2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

C34H36BrN3O6S — CID 132646797

IUPAC2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H36BrN3O6S/c1-4-36-34(40)30(21-25-12-7-5-8-13-25)37(23-26-14-11-15-27(35)20-26)33(39)24-38(28-16-9-6-10-17-28)45(41,42)29-18-19-31(43-2)32(22-29)44-3/h5-20,22,30H,4,21,23-24H2,1-3H3,(H,36,40)
InChIKeyWKORHOZXCNCXSJ-UHFFFAOYSA-N
MW694.65 g/mol
LogP5.44
Rot. Bonds14

About 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132646797) has the molecular formula C34H36BrN3O6S and a molecular weight of 694.65 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132646797
Molecular FormulaC34H36BrN3O6S
Molecular Weight694.65 g/mol
Exact Mass693.15
IUPAC Name2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H36BrN3O6S/c1-4-36-34(40)30(21-25-12-7-5-8-13-25)37(23-26-14-11-15-27(35)20-26)33(39)24-38(28-16-9-6-10-17-28)45(41,42)29-18-19-31(43-2)32(22-29)44-3/h5-20,22,30H,4,21,23-24H2,1-3H3,(H,36,40)
InChIKeyWKORHOZXCNCXSJ-UHFFFAOYSA-N
XLogP5.44
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide 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-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257467
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206162
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076050
2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647315
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644852
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641306
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087031
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645301
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132688408
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076103
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642582
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643123

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132646797) is 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is WKORHOZXCNCXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrN3O6S/c1-4-36-34(40)30(21-25-12-7-5-8-13-25)37(23-26-14-11-15-27(35)20-26)33(39)24-38(28-16-9-6-10-17-28)45(41,42)29-18-19-31(43-2)32(22-29)44-3/h5-20,22,30H,4,21,23-24H2,1-3H3,(H,36,40).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 694.65 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132646797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).