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

C11H13ClF3N3O4S — CID 119967030

IUPAC4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCNC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O4S.ClH/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;1H
InChIKeyPTUQORDAUWFBDQ-UHFFFAOYSA-N
MW375.76 g/mol
LogP1.68
Rot. Bonds4

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

4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 119967030) has the molecular formula C11H13ClF3N3O4S and a molecular weight of 375.76 g/mol. Its IUPAC name is 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID119967030
Molecular FormulaC11H13ClF3N3O4S
Molecular Weight375.76 g/mol
Exact Mass375.03
IUPAC Name4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCNC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O4S.ClH/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;1H
InChIKeyPTUQORDAUWFBDQ-UHFFFAOYSA-N
XLogP1.68
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 51.68
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
CID 119967031
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
N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120720476
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
5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 57430553
5-nitro-N-pyrrolidin-3-ylpyridine-2-sulfonamide
CID 71635717
2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716707

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 119967030) is 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is PTUQORDAUWFBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4S.ClH/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;1H.
What are the key properties of 4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 375.76 g/mol, XLogP of 1.68, 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;hydrochloride is sourced from PubChem (CID 119967030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).