4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

C12H17N3O4S — CID 63622886

IUPAC4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCNC2)cc1
InChIInChI=1S/C12H17N3O4S/c16-15(17)11-1-3-12(4-2-11)20(18,19)14-8-6-10-5-7-13-9-10/h1-4,10,13-14H,5-9H2
InChIKeyPDPOBLKUYAINIZ-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.87
Rot. Bonds6

About 4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (PubChem CID 63622886) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
PubChem CID63622886
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCNC2)cc1
InChIInChI=1S/C12H17N3O4S/c16-15(17)11-1-3-12(4-2-11)20(18,19)14-8-6-10-5-7-13-9-10/h1-4,10,13-14H,5-9H2
InChIKeyPDPOBLKUYAINIZ-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
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

3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624350
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977121
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555842
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119752401
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
4-(2-methylbutan-2-yl)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977232
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230
N-[2-(2-pyrrolidin-3-ylethylsulfamoyl)ethyl]benzenesulfonamide
CID 119977448
4-(4-methoxyphenoxy)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977148

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (CID 63622886) is 4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCNC2)cc1.
What is the InChIKey of 4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The InChIKey is PDPOBLKUYAINIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-15(17)11-1-3-12(4-2-11)20(18,19)14-8-6-10-5-7-13-9-10/h1-4,10,13-14H,5-9H2.
What are the key properties of 4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.87, 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-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 63622886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).