calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid

C16H15CaN3O7S+2 — CID 3085162

IUPACcalcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid
SMILESO=C(NCO)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.[Ca+2]
InChIInChI=1S/C16H15N3O7S.Ca/c20-9-17-16(24)19-27(25,26)11-7-5-10(6-8-11)18-14(21)12-3-1-2-4-13(12)15(22)23;/h1-8,20H,9H2,(H,18,21)(H,22,23)(H2,17,19,24);/q;+2
InChIKeyCEFREMBIPGHLSW-UHFFFAOYSA-N
MW433.46 g/mol
LogP0.19
Rot. Bonds6

About calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid

calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid (PubChem CID 3085162) has the molecular formula C16H15CaN3O7S+2 and a molecular weight of 433.46 g/mol. Its IUPAC name is calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Namecalcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid
PubChem CID3085162
Molecular FormulaC16H15CaN3O7S+2
Molecular Weight433.46 g/mol
Exact Mass433.02
IUPAC Namecalcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid
SMILESO=C(NCO)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.[Ca+2]
InChIInChI=1S/C16H15N3O7S.Ca/c20-9-17-16(24)19-27(25,26)11-7-5-10(6-8-11)18-14(21)12-3-1-2-4-13(12)15(22)23;/h1-8,20H,9H2,(H,18,21)(H,22,23)(H2,17,19,24);/q;+2
InChIKeyCEFREMBIPGHLSW-UHFFFAOYSA-N
XLogP0.19
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic 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

2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
2-[[4-(2-hydroxyethyl)phenyl]carbamoyl]benzoic acid
CID 61236618
2-[[4-[(2-methylpyrazol-3-yl)sulfamoyl]phenyl]carbamoyl]benzoic acid
CID 4229130
2-[(4-carbamoylphenyl)sulfonylcarbamoyl]benzoic acid
CID 66586698
2-ethyl-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide
CID 23556590
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
N-[4-(butan-2-ylsulfamoyl)phenyl]-2-iodobenzamide
CID 3887794
2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]benzoic acid
CID 680540
2-[2-(benzenesulfonamido)ethylcarbamoyl]benzoic acid
CID 113083408
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
2-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 1333349
2-[[4-(propylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17218704

Frequently Asked Questions

What is the IUPAC name of calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid (CID 3085162) is calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid is O=C(NCO)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.[Ca+2].
What is the InChIKey of calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is CEFREMBIPGHLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7S.Ca/c20-9-17-16(24)19-27(25,26)11-7-5-10(6-8-11)18-14(21)12-3-1-2-4-13(12)15(22)23;/h1-8,20H,9H2,(H,18,21)(H,22,23)(H2,17,19,24);/q;+2.
What are the key properties of calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid?
calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 433.46 g/mol, XLogP of 0.19, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 3085162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).