4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide

C13H15F6N3O2S — CID 133343058

IUPAC4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC2CCN(CC(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C13H15F6N3O2S/c14-12(15,16)7-22-4-3-9(6-22)21-8-1-2-11(25(20,23)24)10(5-8)13(17,18)19/h1-2,5,9,21H,3-4,6-7H2,(H2,20,23,24)
InChIKeyNOJOOFQAOWFUJN-UHFFFAOYSA-N
MW391.34 g/mol
LogP2.40
Rot. Bonds4

About 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide

4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133343058) has the molecular formula C13H15F6N3O2S and a molecular weight of 391.34 g/mol. Its IUPAC name is 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133343058
Molecular FormulaC13H15F6N3O2S
Molecular Weight391.34 g/mol
Exact Mass391.08
IUPAC Name4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC2CCN(CC(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C13H15F6N3O2S/c14-12(15,16)7-22-4-3-9(6-22)21-8-1-2-11(25(20,23)24)10(5-8)13(17,18)19/h1-2,5,9,21H,3-4,6-7H2,(H2,20,23,24)
InChIKeyNOJOOFQAOWFUJN-UHFFFAOYSA-N
XLogP2.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methylcyclohexyl)amino]-2-(trifluoromethyl)benzenesulfonamide
CID 133339090
4-[[1-(2-chlorophenyl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
CID 133340297
6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine
CID 133360515
4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
CID 146129770
4-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,4-diamine
CID 144655800
N-(3,4-difluorophenyl)-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 133359510
2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide
CID 43767957
4-amino-2-(trifluoromethyl)benzenesulfonamide
CID 10610060
4-(5,5-dimethylhexan-2-ylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 133339931
4-[[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
CID 133340345
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 48946307
4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide
CID 133339413

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide (CID 133343058) is 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccc(NC2CCN(CC(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NOJOOFQAOWFUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6N3O2S/c14-12(15,16)7-22-4-3-9(6-22)21-8-1-2-11(25(20,23)24)10(5-8)13(17,18)19/h1-2,5,9,21H,3-4,6-7H2,(H2,20,23,24).
What are the key properties of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide?
4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 391.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133343058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).