3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide

C13H13N3O4S — CID 110724474

IUPAC3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C13H13N3O4S/c1-10(13-7-2-3-8-14-13)15-21(19,20)12-6-4-5-11(9-12)16(17)18/h2-10,15H,1H3
InChIKeyCQMPSRYOAIXUOC-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.03
Rot. Bonds5

About 3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide

3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide (PubChem CID 110724474) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide
PubChem CID110724474
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C13H13N3O4S/c1-10(13-7-2-3-8-14-13)15-21(19,20)12-6-4-5-11(9-12)16(17)18/h2-10,15H,1H3
InChIKeyCQMPSRYOAIXUOC-UHFFFAOYSA-N
XLogP2.03
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-fluoro-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 18086450
N-[(1S)-1-pyridin-2-ylethyl]naphthalene-2-sulfonamide
CID 2459314
4-methyl-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 40664770
2-nitro-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 41083773
3-fluoro-4-methyl-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 46452389
3,5-difluoro-N-[(1S)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 41084343
N-[(1R)-1-pyridin-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26943769
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 22208876
N-(3-nitrophenyl)sulfonylpyridine-2-carboxamide
CID 167827408
4-[[(1R)-1-pyridin-2-ylethyl]sulfamoyl]benzamide
CID 92520286

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide (CID 110724474) is 3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide is CC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of 3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide?
The InChIKey is CQMPSRYOAIXUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-10(13-7-2-3-8-14-13)15-21(19,20)12-6-4-5-11(9-12)16(17)18/h2-10,15H,1H3.
What are the key properties of 3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide?
3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide has a molecular weight of 307.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 110724474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).