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N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide

C14H17F3N2O4S2 — CID 146211846

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H17F3N2O4S2/c1-2-24(20,21)18-9-11-7-8-19(10-11)25(22,23)13-5-3-12(4-6-13)14(15,16)17/h2-6,11,18H,1,7-10H2
InChIKeyIHRWDTTZIXAHOI-UHFFFAOYSA-N
MW398.43 g/mol
LogP1.78
Rot. Bonds6

About N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide

N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 146211846) has the molecular formula C14H17F3N2O4S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID146211846
Molecular FormulaC14H17F3N2O4S2
Molecular Weight398.43 g/mol
Exact Mass398.06
IUPAC NameN-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H17F3N2O4S2/c1-2-24(20,21)18-9-11-7-8-19(10-11)25(22,23)13-5-3-12(4-6-13)14(15,16)17/h2-6,11,18H,1,7-10H2
InChIKeyIHRWDTTZIXAHOI-UHFFFAOYSA-N
XLogP1.78
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide (CID 146211846) is N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is IHRWDTTZIXAHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S2/c1-2-24(20,21)18-9-11-7-8-19(10-11)25(22,23)13-5-3-12(4-6-13)14(15,16)17/h2-6,11,18H,1,7-10H2.
What are the key properties of N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 398.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146211846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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