(E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid

C16H13N3O5S — CID 2100728

IUPAC(E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C16H13N3O5S/c20-15(21)8-3-10-1-5-12(6-2-10)25(23,24)19-11-4-7-13-14(9-11)18-16(22)17-13/h1-9,19H,(H,20,21)(H2,17,18,22)/b8-3+
InChIKeyMNZDHNDHXQPWOO-FPYGCLRLSA-N
MW359.36 g/mol
LogP1.75
Rot. Bonds5

About (E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 2100728) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is (E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID2100728
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name(E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C16H13N3O5S/c20-15(21)8-3-10-1-5-12(6-2-10)25(23,24)19-11-4-7-13-14(9-11)18-16(22)17-13/h1-9,19H,(H,20,21)(H2,17,18,22)/b8-3+
InChIKeyMNZDHNDHXQPWOO-FPYGCLRLSA-N
XLogP1.75
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trimethyl-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 3480396
3-[(2-Oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]benzoic acid
CID 2100651
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylbenzenesulfonamide
CID 2972934
4-isobutyl-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 6461720
2,4-dimethyl-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 2226938
4-tert-butyl-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 1352610
4-cyclohexyl-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 1251444
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-ethylbenzenesulfonamide
CID 22432659
4-methyl-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 956344
3,4-dimethyl-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 971288
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-phenylbenzenesulfonamide
CID 59980704
3-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenesulfonamide
CID 110724160

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid (CID 2100728) is (E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of (E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is MNZDHNDHXQPWOO-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H13N3O5S/c20-15(21)8-3-10-1-5-12(6-2-10)25(23,24)19-11-4-7-13-14(9-11)18-16(22)17-13/h1-9,19H,(H,20,21)(H2,17,18,22)/b8-3+.
What are the key properties of (E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 359.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2100728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).