2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C28H31BrFN3O4S — CID 132636403

IUPAC2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C28H31BrFN3O4S/c1-3-16-31-28(35)26(17-21-8-5-4-6-9-21)32(19-22-12-14-24(30)15-13-22)27(34)20-33(38(2,36)37)25-11-7-10-23(29)18-25/h4-15,18,26H,3,16-17,19-20H2,1-2H3,(H,31,35)
InChIKeyXHEFTZFQSYBUAA-UHFFFAOYSA-N
MW604.54 g/mol
LogP4.52
Rot. Bonds12

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

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132636403) has the molecular formula C28H31BrFN3O4S and a molecular weight of 604.54 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132636403
Molecular FormulaC28H31BrFN3O4S
Molecular Weight604.54 g/mol
Exact Mass603.12
IUPAC Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C28H31BrFN3O4S/c1-3-16-31-28(35)26(17-21-8-5-4-6-9-21)32(19-22-12-14-24(30)15-13-22)27(34)20-33(38(2,36)37)25-11-7-10-23(29)18-25/h4-15,18,26H,3,16-17,19-20H2,1-2H3,(H,31,35)
InChIKeyXHEFTZFQSYBUAA-UHFFFAOYSA-N
XLogP4.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645041
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132625787
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683806
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643701
N-ethyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 132623533
(2R)-2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100676305
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
CID 132740040
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132640458
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132622902
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633200
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685639
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100525125

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132636403) is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is XHEFTZFQSYBUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrFN3O4S/c1-3-16-31-28(35)26(17-21-8-5-4-6-9-21)32(19-22-12-14-24(30)15-13-22)27(34)20-33(38(2,36)37)25-11-7-10-23(29)18-25/h4-15,18,26H,3,16-17,19-20H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 604.54 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132636403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).