3-(benzylamino)-2-nitropyridine-4-sulfonamide

C12H12N4O4S — CID 142661077

IUPAC3-(benzylamino)-2-nitropyridine-4-sulfonamide
SMILESNS(=O)(=O)c1ccnc([N+](=O)[O-])c1NCc1ccccc1
InChIInChI=1S/C12H12N4O4S/c13-21(19,20)10-6-7-14-12(16(17)18)11(10)15-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H2,13,19,20)
InChIKeyYJTYDHQLZLPNQJ-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.25
Rot. Bonds5

About 3-(benzylamino)-2-nitropyridine-4-sulfonamide

3-(benzylamino)-2-nitropyridine-4-sulfonamide (PubChem CID 142661077) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-(benzylamino)-2-nitropyridine-4-sulfonamide.

Molecular Properties

Compound Name3-(benzylamino)-2-nitropyridine-4-sulfonamide
PubChem CID142661077
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name3-(benzylamino)-2-nitropyridine-4-sulfonamide
SMILESNS(=O)(=O)c1ccnc([N+](=O)[O-])c1NCc1ccccc1
InChIInChI=1S/C12H12N4O4S/c13-21(19,20)10-6-7-14-12(16(17)18)11(10)15-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H2,13,19,20)
InChIKeyYJTYDHQLZLPNQJ-UHFFFAOYSA-N
XLogP1.25
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
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-(benzylamino)-2-nitropyridine-4-sulfonamide?
The IUPAC name of 3-(benzylamino)-2-nitropyridine-4-sulfonamide (CID 142661077) is 3-(benzylamino)-2-nitropyridine-4-sulfonamide.
What is the SMILES notation for 3-(benzylamino)-2-nitropyridine-4-sulfonamide?
The canonical SMILES for 3-(benzylamino)-2-nitropyridine-4-sulfonamide is NS(=O)(=O)c1ccnc([N+](=O)[O-])c1NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-2-nitropyridine-4-sulfonamide?
The InChIKey is YJTYDHQLZLPNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c13-21(19,20)10-6-7-14-12(16(17)18)11(10)15-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H2,13,19,20).
What are the key properties of 3-(benzylamino)-2-nitropyridine-4-sulfonamide?
3-(benzylamino)-2-nitropyridine-4-sulfonamide has a molecular weight of 308.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-2-nitropyridine-4-sulfonamide is sourced from PubChem (CID 142661077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).