2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid

C17H15N5O6S2 — CID 171988640

IUPAC2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESNS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C17H15N5O6S2/c18-29(25,26)12-7-5-11(6-8-12)20-15-9-10-19-17(21-15)22-30(27,28)14-4-2-1-3-13(14)16(23)24/h1-10H,(H,23,24)(H2,18,25,26)(H2,19,20,21,22)
InChIKeyUZJZLZUQEQPPLO-UHFFFAOYSA-N
MW449.47 g/mol
LogP1.37
Rot. Bonds7

About 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid

2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 171988640) has the molecular formula C17H15N5O6S2 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID171988640
Molecular FormulaC17H15N5O6S2
Molecular Weight449.47 g/mol
Exact Mass449.05
IUPAC Name2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESNS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C17H15N5O6S2/c18-29(25,26)12-7-5-11(6-8-12)20-15-9-10-19-17(21-15)22-30(27,28)14-4-2-1-3-13(14)16(23)24/h1-10H,(H,23,24)(H2,18,25,26)(H2,19,20,21,22)
InChIKeyUZJZLZUQEQPPLO-UHFFFAOYSA-N
XLogP1.37
TPSA181.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide
CID 10555372
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate
CID 10555371
tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate
CID 10645900
2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 122620241
tert-butyl N-[2-oxo-2-[[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]amino]ethyl]carbamate
CID 10552698
6-anilinopyridine-3-sulfonamide
CID 154206301
4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide
CID 155812261
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 71501712
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 121282010
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 171988640) is 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid is NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3ccccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is UZJZLZUQEQPPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O6S2/c18-29(25,26)12-7-5-11(6-8-12)20-15-9-10-19-17(21-15)22-30(27,28)14-4-2-1-3-13(14)16(23)24/h1-10H,(H,23,24)(H2,18,25,26)(H2,19,20,21,22).
What are the key properties of 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid?
2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 449.47 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 171988640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).