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

C13H13N3O4S — CID 172813710

IUPAC3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCc2ccccn2)c1
InChIInChI=1S/C13H13N3O4S/c17-16(18)12-5-3-6-13(10-12)21(19,20)15-9-7-11-4-1-2-8-14-11/h1-6,8,10,15H,7,9H2
InChIKeySNLBNZHHWFZMDN-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.51
Rot. Bonds6

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

3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide (PubChem CID 172813710) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
PubChem CID172813710
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCc2ccccn2)c1
InChIInChI=1S/C13H13N3O4S/c17-16(18)12-5-3-6-13(10-12)21(19,20)15-9-7-11-4-1-2-8-14-11/h1-6,8,10,15H,7,9H2
InChIKeySNLBNZHHWFZMDN-UHFFFAOYSA-N
XLogP1.51
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.51
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

4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 4878966
9,10-dioxo-N-(2-pyridin-2-ylethyl)anthracene-2-sulfonamide
CID 3694272
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide
CID 29293837
N-(3-nitrophenyl)sulfonylpyridine-2-carboxamide
CID 167827408
3,5-dichloro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 3799880
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110711936
3-(aminomethyl)-4-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 63287946
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110320363
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 19590106
N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 7150797

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide (CID 172813710) is 3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2ccccn2)c1.
What is the InChIKey of 3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The InChIKey is SNLBNZHHWFZMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-16(18)12-5-3-6-13(10-12)21(19,20)15-9-7-11-4-1-2-8-14-11/h1-6,8,10,15H,7,9H2.
What are the key properties of 3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide has a molecular weight of 307.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 172813710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).