4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide

C11H12F3N3O4S — CID 119967031

IUPAC4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2CCNC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O4S/c12-11(13,14)9-5-8(17(18)19)1-2-10(9)22(20,21)16-7-3-4-15-6-7/h1-2,5,7,15-16H,3-4,6H2
InChIKeyKBYJYJJIVSSNDL-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.25
Rot. Bonds4

About 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide

4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 119967031) has the molecular formula C11H12F3N3O4S and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID119967031
Molecular FormulaC11H12F3N3O4S
Molecular Weight339.30 g/mol
Exact Mass339.05
IUPAC Name4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2CCNC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O4S/c12-11(13,14)9-5-8(17(18)19)1-2-10(9)22(20,21)16-7-3-4-15-6-7/h1-2,5,7,15-16H,3-4,6H2
InChIKeyKBYJYJJIVSSNDL-UHFFFAOYSA-N
XLogP1.25
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.25
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

4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119967030
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
4-chloro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 62380630
2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685707
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918
4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686245
N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63318856
N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120720476
5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 57430553
5-nitro-N-pyrrolidin-3-ylpyridine-2-sulfonamide
CID 71635717
2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 104861916

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide (CID 119967031) is 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCNC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KBYJYJJIVSSNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4S/c12-11(13,14)9-5-8(17(18)19)1-2-10(9)22(20,21)16-7-3-4-15-6-7/h1-2,5,7,15-16H,3-4,6H2.
What are the key properties of 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide?
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 339.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 119967031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).