3-amino-4-chloro-2-sulfamoylbenzoic acid

C7H7ClN2O4S — CID 70516592

IUPAC3-amino-4-chloro-2-sulfamoylbenzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1S(N)(=O)=O
InChIInChI=1S/C7H7ClN2O4S/c8-4-2-1-3(7(11)12)6(5(4)9)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)
InChIKeyZYUNTLXMYRWMEY-UHFFFAOYSA-N
MW250.66 g/mol
LogP0.27
Rot. Bonds2

About 3-amino-4-chloro-2-sulfamoylbenzoic acid

3-amino-4-chloro-2-sulfamoylbenzoic acid (PubChem CID 70516592) has the molecular formula C7H7ClN2O4S and a molecular weight of 250.66 g/mol. Its IUPAC name is 3-amino-4-chloro-2-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-chloro-2-sulfamoylbenzoic acid
PubChem CID70516592
Molecular FormulaC7H7ClN2O4S
Molecular Weight250.66 g/mol
Exact Mass249.98
IUPAC Name3-amino-4-chloro-2-sulfamoylbenzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1S(N)(=O)=O
InChIInChI=1S/C7H7ClN2O4S/c8-4-2-1-3(7(11)12)6(5(4)9)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)
InChIKeyZYUNTLXMYRWMEY-UHFFFAOYSA-N
XLogP0.27
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-diamino-4-chlorobenzoic acid
CID 10655174
3,4-diamino-2-sulfobenzoic acid
CID 87161662
2-amino-4-chloro-3-fluorobenzoic acid
CID 28974171
3-amino-4-chloro-2-methoxybenzoic acid
CID 84670289
sodium;2-chloro-5-sulfamoylbenzoic acid;hydride
CID 174663116
3,4-diamino-2-chlorobenzoic acid
CID 154372958
2-amino-5-chloro-4-sulfamoylbenzoic acid
CID 163729654
3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid
CID 66515130
3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid
CID 152740406
2-chloro-5-(4-sulfamoylanilino)benzoic acid
CID 60860550
4-amino-5-chloro-1-benzothiophene-3-carboxylic acid
CID 130803459
4-amino-3-chloro-2-hydroxybenzoic acid
CID 54442590

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-2-sulfamoylbenzoic acid?
The IUPAC name of 3-amino-4-chloro-2-sulfamoylbenzoic acid (CID 70516592) is 3-amino-4-chloro-2-sulfamoylbenzoic acid.
What is the SMILES notation for 3-amino-4-chloro-2-sulfamoylbenzoic acid?
The canonical SMILES for 3-amino-4-chloro-2-sulfamoylbenzoic acid is Nc1c(Cl)ccc(C(=O)O)c1S(N)(=O)=O.
What is the InChIKey of 3-amino-4-chloro-2-sulfamoylbenzoic acid?
The InChIKey is ZYUNTLXMYRWMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O4S/c8-4-2-1-3(7(11)12)6(5(4)9)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14).
What are the key properties of 3-amino-4-chloro-2-sulfamoylbenzoic acid?
3-amino-4-chloro-2-sulfamoylbenzoic acid has a molecular weight of 250.66 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-2-sulfamoylbenzoic acid is sourced from PubChem (CID 70516592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).