2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid

C32H32N2O7S — CID 174459132

IUPAC2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid
SMILES[H]/N=C(\C(=O)Cc1ccc(COc2ccccc2)cc1)C(CC)c1coc(CC(NS(=O)(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C32H32N2O7S/c1-2-28(31(33)30(35)17-22-13-15-23(16-14-22)20-40-25-9-5-3-6-10-25)24-18-26(41-21-24)19-29(32(36)37)34-42(38,39)27-11-7-4-8-12-27/h3-16,18,21,28-29,33-34H,2,17,19-20H2,1H3,(H,36,37)/b33-31-
InChIKeyXMHGUUVAPHQAII-FPODKLOTSA-N
MW588.68 g/mol
LogP5.16
Rot. Bonds15

About 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid

2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid (PubChem CID 174459132) has the molecular formula C32H32N2O7S and a molecular weight of 588.68 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid
PubChem CID174459132
Molecular FormulaC32H32N2O7S
Molecular Weight588.68 g/mol
Exact Mass588.19
IUPAC Name2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid
SMILES[H]/N=C(\C(=O)Cc1ccc(COc2ccccc2)cc1)C(CC)c1coc(CC(NS(=O)(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C32H32N2O7S/c1-2-28(31(33)30(35)17-22-13-15-23(16-14-22)20-40-25-9-5-3-6-10-25)24-18-26(41-21-24)19-29(32(36)37)34-42(38,39)27-11-7-4-8-12-27/h3-16,18,21,28-29,33-34H,2,17,19-20H2,1H3,(H,36,37)/b33-31-
InChIKeyXMHGUUVAPHQAII-FPODKLOTSA-N
XLogP5.16
TPSA146.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]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

Related Compounds

3-[4-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 174446014
tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
CID 139759593
2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid
CID 22398106
2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid
CID 141449216
2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 141119806
2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid
CID 22398063
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
2-[[2-[4-(ethylsulfamoyl)phenyl]acetyl]amino]-3-phenylpropanoic acid
CID 120512118
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(4-phenylmethoxyphenyl)propanamide
CID 43870807
(2S)-2-(benzenesulfonamido)butanoate
CID 6944962
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid (CID 174459132) is 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid is [H]/N=C(\C(=O)Cc1ccc(COc2ccccc2)cc1)C(CC)c1coc(CC(NS(=O)(=O)c2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid?
The InChIKey is XMHGUUVAPHQAII-FPODKLOTSA-N. The full InChI is InChI=1S/C32H32N2O7S/c1-2-28(31(33)30(35)17-22-13-15-23(16-14-22)20-40-25-9-5-3-6-10-25)24-18-26(41-21-24)19-29(32(36)37)34-42(38,39)27-11-7-4-8-12-27/h3-16,18,21,28-29,33-34H,2,17,19-20H2,1H3,(H,36,37)/b33-31-.
What are the key properties of 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid?
2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid has a molecular weight of 588.68 g/mol, XLogP of 5.16, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[4-[4-imino-5-oxo-6-[4-(phenoxymethyl)phenyl]hexan-3-yl]furan-2-yl]propanoic acid is sourced from PubChem (CID 174459132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).