2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid

C31H28F2N6O6S — CID 10304997

IUPAC2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)O)c1cn(CCc2ccccc2)c2c(F)c(CNc3ncc[nH]3)c(F)cc2c1=O
InChIInChI=1S/C31H28F2N6O6S/c32-24-15-21-27(26(33)22(24)16-37-31-34-12-13-35-31)39(14-11-19-7-3-1-4-8-19)18-23(28(21)40)29(41)36-17-25(30(42)43)38-46(44,45)20-9-5-2-6-10-20/h1-10,12-13,15,18,25,38H,11,14,16-17H2,(H,36,41)(H,42,43)(H2,34,35,37)
InChIKeyFCHCYEYLDSXGKC-UHFFFAOYSA-N
MW650.66 g/mol
LogP3.02
Rot. Bonds13

About 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid (PubChem CID 10304997) has the molecular formula C31H28F2N6O6S and a molecular weight of 650.66 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid
PubChem CID10304997
Molecular FormulaC31H28F2N6O6S
Molecular Weight650.66 g/mol
Exact Mass650.18
IUPAC Name2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)O)c1cn(CCc2ccccc2)c2c(F)c(CNc3ncc[nH]3)c(F)cc2c1=O
InChIInChI=1S/C31H28F2N6O6S/c32-24-15-21-27(26(33)22(24)16-37-31-34-12-13-35-31)39(14-11-19-7-3-1-4-8-19)18-23(28(21)40)29(41)36-17-25(30(42)43)38-46(44,45)20-9-5-2-6-10-20/h1-10,12-13,15,18,25,38H,11,14,16-17H2,(H,36,41)(H,42,43)(H2,34,35,37)
InChIKeyFCHCYEYLDSXGKC-UHFFFAOYSA-N
XLogP3.02
TPSA175.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.66
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid (CID 10304997) is 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid is O=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)O)c1cn(CCc2ccccc2)c2c(F)c(CNc3ncc[nH]3)c(F)cc2c1=O.
What is the InChIKey of 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is FCHCYEYLDSXGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O6S/c32-24-15-21-27(26(33)22(24)16-37-31-34-12-13-35-31)39(14-11-19-7-3-1-4-8-19)18-23(28(21)40)29(41)36-17-25(30(42)43)38-46(44,45)20-9-5-2-6-10-20/h1-10,12-13,15,18,25,38H,11,14,16-17H2,(H,36,41)(H,42,43)(H2,34,35,37).
What are the key properties of 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid?
2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 650.66 g/mol, XLogP of 3.02, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10304997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).