3-(benzenesulfonyl)-5-nitropyridin-2-amine

C11H9N3O4S — CID 4532399

IUPAC3-(benzenesulfonyl)-5-nitropyridin-2-amine
SMILESNc1ncc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9N3O4S/c12-11-10(6-8(7-13-11)14(15)16)19(17,18)9-4-2-1-3-5-9/h1-7H,(H2,12,13)
InChIKeyJUJSAYXFIPIRDL-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.40
Rot. Bonds3

About 3-(benzenesulfonyl)-5-nitropyridin-2-amine

3-(benzenesulfonyl)-5-nitropyridin-2-amine (PubChem CID 4532399) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-nitropyridin-2-amine
PubChem CID4532399
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name3-(benzenesulfonyl)-5-nitropyridin-2-amine
SMILESNc1ncc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9N3O4S/c12-11-10(6-8(7-13-11)14(15)16)19(17,18)9-4-2-1-3-5-9/h1-7H,(H2,12,13)
InChIKeyJUJSAYXFIPIRDL-UHFFFAOYSA-N
XLogP1.40
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-nitropyridin-2-amine?
The IUPAC name of 3-(benzenesulfonyl)-5-nitropyridin-2-amine (CID 4532399) is 3-(benzenesulfonyl)-5-nitropyridin-2-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-5-nitropyridin-2-amine?
The canonical SMILES for 3-(benzenesulfonyl)-5-nitropyridin-2-amine is Nc1ncc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-nitropyridin-2-amine?
The InChIKey is JUJSAYXFIPIRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c12-11-10(6-8(7-13-11)14(15)16)19(17,18)9-4-2-1-3-5-9/h1-7H,(H2,12,13).
What are the key properties of 3-(benzenesulfonyl)-5-nitropyridin-2-amine?
3-(benzenesulfonyl)-5-nitropyridin-2-amine has a molecular weight of 279.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-nitropyridin-2-amine is sourced from PubChem (CID 4532399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).