2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C33H33BrFN3O4S — CID 132645044

IUPAC2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H33BrFN3O4S/c1-2-21-36-33(40)31(22-25-11-5-3-6-12-25)37(23-26-13-9-10-16-30(26)35)32(39)24-38(28-19-17-27(34)18-20-28)43(41,42)29-14-7-4-8-15-29/h3-20,31H,2,21-24H2,1H3,(H,36,40)
InChIKeyVEVPJEDALZFPSI-UHFFFAOYSA-N
MW666.61 g/mol
LogP5.95
Rot. Bonds13

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

2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132645044) has the molecular formula C33H33BrFN3O4S and a molecular weight of 666.61 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132645044
Molecular FormulaC33H33BrFN3O4S
Molecular Weight666.61 g/mol
Exact Mass665.14
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H33BrFN3O4S/c1-2-21-36-33(40)31(22-25-11-5-3-6-12-25)37(23-26-13-9-10-16-30(26)35)32(39)24-38(28-19-17-27(34)18-20-28)43(41,42)29-14-7-4-8-15-29/h3-20,31H,2,21-24H2,1H3,(H,36,40)
InChIKeyVEVPJEDALZFPSI-UHFFFAOYSA-N
XLogP5.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.61
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100644722
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641692
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132643112
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132633294
2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622865
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100586239
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100653809
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232115
2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132640580
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065268
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133206335
(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100647369

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132645044) is 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is VEVPJEDALZFPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrFN3O4S/c1-2-21-36-33(40)31(22-25-11-5-3-6-12-25)37(23-26-13-9-10-16-30(26)35)32(39)24-38(28-19-17-27(34)18-20-28)43(41,42)29-14-7-4-8-15-29/h3-20,31H,2,21-24H2,1H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 666.61 g/mol, XLogP of 5.95, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132645044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).