4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide

C12H17N3O4S — CID 57035740

IUPAC4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCCN2)cc1
InChIInChI=1S/C12H17N3O4S/c16-15(17)11-3-5-12(6-4-11)20(18,19)14-9-7-10-2-1-8-13-10/h3-6,10,13-14H,1-2,7-9H2
InChIKeyXLUNGRVNMULDAD-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.02
Rot. Bonds6

About 4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide

4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide (PubChem CID 57035740) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
PubChem CID57035740
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCCN2)cc1
InChIInChI=1S/C12H17N3O4S/c16-15(17)11-3-5-12(6-4-11)20(18,19)14-9-7-10-2-1-8-13-10/h3-6,10,13-14H,1-2,7-9H2
InChIKeyXLUNGRVNMULDAD-UHFFFAOYSA-N
XLogP1.02
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
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

2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972697
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457
4-ethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972462
4-propyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723443
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607399
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
N-methyl-4-[2-[(2R)-pyrrolidin-2-yl]ethylsulfamoyl]benzamide
CID 104972549
3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794187
3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972674
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 104972659
3,4-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723468

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide (CID 57035740) is 4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCCN2)cc1.
What is the InChIKey of 4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The InChIKey is XLUNGRVNMULDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-15(17)11-3-5-12(6-4-11)20(18,19)14-9-7-10-2-1-8-13-10/h3-6,10,13-14H,1-2,7-9H2.
What are the key properties of 4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 57035740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).