3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide

C11H9N3O4S2 — CID 133411072

IUPAC3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O4S2/c12-20(17,18)9-1-2-11(10(7-9)14(15)16)19-8-3-5-13-6-4-8/h1-7H,(H2,12,17,18)
InChIKeyGEUXMXFWDJNNTR-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.79
Rot. Bonds4

About 3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide

3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide (PubChem CID 133411072) has the molecular formula C11H9N3O4S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide
PubChem CID133411072
Molecular FormulaC11H9N3O4S2
Molecular Weight311.34 g/mol
Exact Mass311.00
IUPAC Name3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O4S2/c12-20(17,18)9-1-2-11(10(7-9)14(15)16)19-8-3-5-13-6-4-8/h1-7H,(H2,12,17,18)
InChIKeyGEUXMXFWDJNNTR-UHFFFAOYSA-N
XLogP1.79
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.79
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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Related Compounds

4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 61030717
4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
CID 145339218
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide
CID 5092729
2-nitro-5-pyridin-4-ylsulfanylphenol
CID 137484908
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
CID 9279167
3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide
CID 19594476
4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 7778861

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide?
The IUPAC name of 3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide (CID 133411072) is 3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide.
What is the SMILES notation for 3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide?
The canonical SMILES for 3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide is NS(=O)(=O)c1ccc(Sc2ccncc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide?
The InChIKey is GEUXMXFWDJNNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S2/c12-20(17,18)9-1-2-11(10(7-9)14(15)16)19-8-3-5-13-6-4-8/h1-7H,(H2,12,17,18).
What are the key properties of 3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide?
3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide has a molecular weight of 311.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide is sourced from PubChem (CID 133411072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).