3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide

C16H23N3O5S — CID 3119447

IUPAC3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5S/c1-3-9-17(10-4-2)25(23,24)13-7-8-14(15(12-13)19(21)22)18-11-5-6-16(18)20/h7-8,12H,3-6,9-11H2,1-2H3
InChIKeyMZPGTXFMMKKWGD-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.53
Rot. Bonds8

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

3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide (PubChem CID 3119447) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide
PubChem CID3119447
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5S/c1-3-9-17(10-4-2)25(23,24)13-7-8-14(15(12-13)19(21)22)18-11-5-6-16(18)20/h7-8,12H,3-6,9-11H2,1-2H3
InChIKeyMZPGTXFMMKKWGD-UHFFFAOYSA-N
XLogP2.53
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
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,N-dipropylbenzenesulfonamide?
The IUPAC name of 3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide (CID 3119447) is 3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide?
The InChIKey is MZPGTXFMMKKWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-3-9-17(10-4-2)25(23,24)13-7-8-14(15(12-13)19(21)22)18-11-5-6-16(18)20/h7-8,12H,3-6,9-11H2,1-2H3.
What are the key properties of 3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide?
3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide has a molecular weight of 369.44 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 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,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 3119447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).