3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid

C11H9ClN4O4S — CID 116794764

IUPAC3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)Nc1ccnc(Cl)n1
InChIInChI=1S/C11H9ClN4O4S/c12-11-14-4-3-9(15-11)16-21(19,20)8-2-1-6(10(17)18)5-7(8)13/h1-5H,13H2,(H,17,18)(H,14,15,16)
InChIKeyPHJDPSPVBAKAGP-UHFFFAOYSA-N
MW328.74 g/mol
LogP1.21
Rot. Bonds4

About 3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid

3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid (PubChem CID 116794764) has the molecular formula C11H9ClN4O4S and a molecular weight of 328.74 g/mol. Its IUPAC name is 3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
PubChem CID116794764
Molecular FormulaC11H9ClN4O4S
Molecular Weight328.74 g/mol
Exact Mass328.00
IUPAC Name3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)Nc1ccnc(Cl)n1
InChIInChI=1S/C11H9ClN4O4S/c12-11-14-4-3-9(15-11)16-21(19,20)8-2-1-6(10(17)18)5-7(8)13/h1-5H,13H2,(H,17,18)(H,14,15,16)
InChIKeyPHJDPSPVBAKAGP-UHFFFAOYSA-N
XLogP1.21
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-chloro-N-(2-chloropyrimidin-4-yl)benzenesulfonamide
CID 116794766
4-bromo-3-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794818
3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid
CID 81465963
4-amino-N-(2-chloropyrimidin-4-yl)-2-fluorobenzenesulfonamide
CID 116794707
3-amino-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 81471487
2-chloro-5-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794803
4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide
CID 116794691
3-amino-4-[(2-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 81470825
3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
CID 81452961
2-bromo-N-(2-chloropyrimidin-4-yl)-4-fluorobenzenesulfonamide
CID 116795250
3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
CID 81471188
2-bromo-5-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794837

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid (CID 116794764) is 3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid is Nc1cc(C(=O)O)ccc1S(=O)(=O)Nc1ccnc(Cl)n1.
What is the InChIKey of 3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid?
The InChIKey is PHJDPSPVBAKAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O4S/c12-11-14-4-3-9(15-11)16-21(19,20)8-2-1-6(10(17)18)5-7(8)13/h1-5H,13H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid?
3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid has a molecular weight of 328.74 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 116794764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).