3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide

C13H17N3O5S — CID 3102036

IUPAC3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5S/c1-2-7-14-22(20,21)10-5-6-11(12(9-10)16(18)19)15-8-3-4-13(15)17/h5-6,9,14H,2-4,7-8H2,1H3
InChIKeyQMNPUQACTFMSDF-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.41
Rot. Bonds6

About 3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide

3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide (PubChem CID 3102036) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide
PubChem CID3102036
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5S/c1-2-7-14-22(20,21)10-5-6-11(12(9-10)16(18)19)15-8-3-4-13(15)17/h5-6,9,14H,2-4,7-8H2,1H3
InChIKeyQMNPUQACTFMSDF-UHFFFAOYSA-N
XLogP1.41
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide?
The IUPAC name of 3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide (CID 3102036) is 3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide?
The canonical SMILES for 3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide?
The InChIKey is QMNPUQACTFMSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-2-7-14-22(20,21)10-5-6-11(12(9-10)16(18)19)15-8-3-4-13(15)17/h5-6,9,14H,2-4,7-8H2,1H3.
What are the key properties of 3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide?
3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide has a molecular weight of 327.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-oxopyrrolidin-1-yl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 3102036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).