3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid

C14H13ClN4O5S — CID 152740406

IUPAC3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid
SMILESNNc1ccc(C(=O)O)c(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N
InChIInChI=1S/C14H13ClN4O5S/c15-8-3-1-6(5-10(8)25(18,23)24)13(20)11-7(14(21)22)2-4-9(19-17)12(11)16/h1-5,19H,16-17H2,(H,21,22)(H2,18,23,24)
InChIKeyZZMONXONVBBWQE-UHFFFAOYSA-N
MW384.80 g/mol
LogP0.78
Rot. Bonds5

About 3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid

3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid (PubChem CID 152740406) has the molecular formula C14H13ClN4O5S and a molecular weight of 384.80 g/mol. Its IUPAC name is 3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid
PubChem CID152740406
Molecular FormulaC14H13ClN4O5S
Molecular Weight384.80 g/mol
Exact Mass384.03
IUPAC Name3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid
SMILESNNc1ccc(C(=O)O)c(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N
InChIInChI=1S/C14H13ClN4O5S/c15-8-3-1-6(5-10(8)25(18,23)24)13(20)11-7(14(21)22)2-4-9(19-17)12(11)16/h1-5,19H,16-17H2,(H,21,22)(H2,18,23,24)
InChIKeyZZMONXONVBBWQE-UHFFFAOYSA-N
XLogP0.78
TPSA178.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(6-benzoyl-3-hydrazinyl-2-nitrobenzoyl)-2-chlorobenzenesulfonamide
CID 151366458
2-(4-chloro-3-sulfamoylbenzoyl)benzamide
CID 12850058
4-chloro-N-methyl-3-sulfamoylbenzamide
CID 60637185
2-amino-5-chloro-4-sulfamoylbenzoic acid
CID 163729654
2-chloro-5-[4-(4-fluorophenyl)benzoyl]benzenesulfonamide
CID 58107414
2-chloro-5-(4-pyrrolidin-1-ylbenzoyl)benzenesulfonamide
CID 58107415
2-chloro-5-(1-methylindole-2-carbonyl)benzenesulfonamide
CID 21316646
2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine
CID 158135205
2-chloro-5-(2-fluoro-6-phenylbenzoyl)benzenesulfonamide
CID 141249458
3-amino-4-chloro-2-sulfamoylbenzoic acid
CID 70516592
aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide
CID 158520289
2-(4-chloro-3-sulfobenzoyl)benzoic acid
CID 12850057

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid?
The IUPAC name of 3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid (CID 152740406) is 3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid.
What is the SMILES notation for 3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid?
The canonical SMILES for 3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid is NNc1ccc(C(=O)O)c(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N.
What is the InChIKey of 3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid?
The InChIKey is ZZMONXONVBBWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O5S/c15-8-3-1-6(5-10(8)25(18,23)24)13(20)11-7(14(21)22)2-4-9(19-17)12(11)16/h1-5,19H,16-17H2,(H,21,22)(H2,18,23,24).
What are the key properties of 3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid?
3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid has a molecular weight of 384.80 g/mol, XLogP of 0.78, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chloro-3-sulfamoylbenzoyl)-4-hydrazinylbenzoic acid is sourced from PubChem (CID 152740406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).