2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide

C9H9ClN4O2S — CID 112675046

IUPAC2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide
SMILESNc1c(-n2cc(Cl)cn2)cccc1S(N)(=O)=O
InChIInChI=1S/C9H9ClN4O2S/c10-6-4-13-14(5-6)7-2-1-3-8(9(7)11)17(12,15)16/h1-5H,11H2,(H2,12,15,16)
InChIKeyHRXKKKAKNMNDRG-UHFFFAOYSA-N
MW272.72 g/mol
LogP0.76
Rot. Bonds2

About 2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide

2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide (PubChem CID 112675046) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is 2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide
PubChem CID112675046
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Name2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide
SMILESNc1c(-n2cc(Cl)cn2)cccc1S(N)(=O)=O
InChIInChI=1S/C9H9ClN4O2S/c10-6-4-13-14(5-6)7-2-1-3-8(9(7)11)17(12,15)16/h1-5H,11H2,(H2,12,15,16)
InChIKeyHRXKKKAKNMNDRG-UHFFFAOYSA-N
XLogP0.76
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide?
The IUPAC name of 2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide (CID 112675046) is 2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide is Nc1c(-n2cc(Cl)cn2)cccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide?
The InChIKey is HRXKKKAKNMNDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c10-6-4-13-14(5-6)7-2-1-3-8(9(7)11)17(12,15)16/h1-5H,11H2,(H2,12,15,16).
What are the key properties of 2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide?
2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide has a molecular weight of 272.72 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chloropyrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 112675046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).