N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide

C25H21FN4O5S — CID 91574005

IUPACN-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide
SMILESCC(=O)C(N)NS(=O)(=O)c1cccc(C(=O)C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H21FN4O5S/c1-14(31)24(27)30-36(34,35)18-9-5-7-16(13-18)23(33)21(22(32)15-6-4-8-17(26)12-15)25-28-19-10-2-3-11-20(19)29-25/h2-13,21,24,30H,27H2,1H3,(H,28,29)
InChIKeyMJTYKTKMZVHJJE-UHFFFAOYSA-N
MW508.53 g/mol
LogP2.70
Rot. Bonds9

About N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide

N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide (PubChem CID 91574005) has the molecular formula C25H21FN4O5S and a molecular weight of 508.53 g/mol. Its IUPAC name is N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide
PubChem CID91574005
Molecular FormulaC25H21FN4O5S
Molecular Weight508.53 g/mol
Exact Mass508.12
IUPAC NameN-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide
SMILESCC(=O)C(N)NS(=O)(=O)c1cccc(C(=O)C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H21FN4O5S/c1-14(31)24(27)30-36(34,35)18-9-5-7-16(13-18)23(33)21(22(32)15-6-4-8-17(26)12-15)25-28-19-10-2-3-11-20(19)29-25/h2-13,21,24,30H,27H2,1H3,(H,28,29)
InChIKeyMJTYKTKMZVHJJE-UHFFFAOYSA-N
XLogP2.70
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide 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-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid
CID 90853158
5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride
CID 91284993
1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione
CID 91326259
[1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate
CID 90998942
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-fluorobenzamide
CID 18116392
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 134011441
2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione
CID 91220126
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 75857074
2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione
CID 91189326
2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione
CID 90827603
2-(1H-benzimidazol-2-ylsulfanyl)-N'-(3-fluorophenyl)sulfonylacetohydrazide
CID 8505393
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(cyclopropylsulfamoyl)benzamide
CID 55430406

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide?
The IUPAC name of N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide (CID 91574005) is N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide.
What is the SMILES notation for N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide?
The canonical SMILES for N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide is CC(=O)C(N)NS(=O)(=O)c1cccc(C(=O)C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide?
The InChIKey is MJTYKTKMZVHJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O5S/c1-14(31)24(27)30-36(34,35)18-9-5-7-16(13-18)23(33)21(22(32)15-6-4-8-17(26)12-15)25-28-19-10-2-3-11-20(19)29-25/h2-13,21,24,30H,27H2,1H3,(H,28,29).
What are the key properties of N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide?
N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide has a molecular weight of 508.53 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide is sourced from PubChem (CID 91574005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).