2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide

C11H13F2N3O4S — CID 107423295

IUPAC2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide
SMILESCC1(NS(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2F)CCNC1
InChIInChI=1S/C11H13F2N3O4S/c1-11(2-3-14-6-11)15-21(19,20)10-5-9(16(17)18)7(12)4-8(10)13/h4-5,14-15H,2-3,6H2,1H3
InChIKeyVGJLINIXRDXFRI-UHFFFAOYSA-N
MW321.31 g/mol
LogP0.90
Rot. Bonds4

About 2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide

2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide (PubChem CID 107423295) has the molecular formula C11H13F2N3O4S and a molecular weight of 321.31 g/mol. Its IUPAC name is 2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide
PubChem CID107423295
Molecular FormulaC11H13F2N3O4S
Molecular Weight321.31 g/mol
Exact Mass321.06
IUPAC Name2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide
SMILESCC1(NS(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2F)CCNC1
InChIInChI=1S/C11H13F2N3O4S/c1-11(2-3-14-6-11)15-21(19,20)10-5-9(16(17)18)7(12)4-8(10)13/h4-5,14-15H,2-3,6H2,1H3
InChIKeyVGJLINIXRDXFRI-UHFFFAOYSA-N
XLogP0.90
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide (CID 107423295) is 2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide is CC1(NS(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2F)CCNC1.
What is the InChIKey of 2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide?
The InChIKey is VGJLINIXRDXFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O4S/c1-11(2-3-14-6-11)15-21(19,20)10-5-9(16(17)18)7(12)4-8(10)13/h4-5,14-15H,2-3,6H2,1H3.
What are the key properties of 2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide?
2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide has a molecular weight of 321.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 107423295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).