2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C32H31BrFN3O4S — CID 132643701

IUPAC2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H31BrFN3O4S/c1-2-35-32(39)30(20-24-10-5-3-6-11-24)36(22-25-16-18-27(34)19-17-25)31(38)23-37(28-13-9-12-26(33)21-28)42(40,41)29-14-7-4-8-15-29/h3-19,21,30H,2,20,22-23H2,1H3,(H,35,39)
InChIKeySDTTZFLVQQEJJJ-UHFFFAOYSA-N
MW652.59 g/mol
LogP5.56
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132643701) has the molecular formula C32H31BrFN3O4S and a molecular weight of 652.59 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132643701
Molecular FormulaC32H31BrFN3O4S
Molecular Weight652.59 g/mol
Exact Mass651.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H31BrFN3O4S/c1-2-35-32(39)30(20-24-10-5-3-6-11-24)36(22-25-16-18-27(34)19-17-25)31(38)23-37(28-13-9-12-26(33)21-28)42(40,41)29-14-7-4-8-15-29/h3-19,21,30H,2,20,22-23H2,1H3,(H,35,39)
InChIKeySDTTZFLVQQEJJJ-UHFFFAOYSA-N
XLogP5.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]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-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645041
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132633299
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111144
2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132630768
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125080998
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132636403
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643259
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635882
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211941
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644676
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524060
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638333

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132643701) is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is SDTTZFLVQQEJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrFN3O4S/c1-2-35-32(39)30(20-24-10-5-3-6-11-24)36(22-25-16-18-27(34)19-17-25)31(38)23-37(28-13-9-12-26(33)21-28)42(40,41)29-14-7-4-8-15-29/h3-19,21,30H,2,20,22-23H2,1H3,(H,35,39).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 652.59 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132643701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).