3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid

C13H12N4O5S — CID 154759685

IUPAC3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESNC(=O)c1[nH]cnc1NS(=O)(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H12N4O5S/c14-12(20)11-13(16-7-15-11)17-23(21,22)9-4-1-8(2-5-9)3-6-10(18)19/h1-7,17H,(H2,14,20)(H,15,16)(H,18,19)
InChIKeyCXCXZHSDMSJTIF-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.41
Rot. Bonds6

About 3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid

3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 154759685) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID154759685
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESNC(=O)c1[nH]cnc1NS(=O)(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H12N4O5S/c14-12(20)11-13(16-7-15-11)17-23(21,22)9-4-1-8(2-5-9)3-6-10(18)19/h1-7,17H,(H2,14,20)(H,15,16)(H,18,19)
InChIKeyCXCXZHSDMSJTIF-UHFFFAOYSA-N
XLogP0.41
TPSA155.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 6217942
(E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 5344094
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 83112109
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
4-(propan-2-ylamino)-1H-imidazole-5-carboxamide
CID 58431037
(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid
CID 22986806
3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
CID 60707798
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
4-hydrazinyl-1H-imidazole-5-carboxamide
CID 12802223
3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid
CID 673258

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid (CID 154759685) is 3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid is NC(=O)c1[nH]cnc1NS(=O)(=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is CXCXZHSDMSJTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c14-12(20)11-13(16-7-15-11)17-23(21,22)9-4-1-8(2-5-9)3-6-10(18)19/h1-7,17H,(H2,14,20)(H,15,16)(H,18,19).
What are the key properties of 3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 336.33 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 154759685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).