N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C14H17F3N2O3S2 — CID 48560477

IUPACN,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O3S2/c1-18(2)13(20)12-4-3-9-19(12)24(21,22)11-7-5-10(6-8-11)23-14(15,16)17/h5-8,12H,3-4,9H2,1-2H3
InChIKeyGTYZGLRBOFVOBP-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.54
Rot. Bonds4

About N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide

N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 48560477) has the molecular formula C14H17F3N2O3S2 and a molecular weight of 382.43 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID48560477
Molecular FormulaC14H17F3N2O3S2
Molecular Weight382.43 g/mol
Exact Mass382.06
IUPAC NameN,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O3S2/c1-18(2)13(20)12-4-3-9-19(12)24(21,22)11-7-5-10(6-8-11)23-14(15,16)17/h5-8,12H,3-4,9H2,1-2H3
InChIKeyGTYZGLRBOFVOBP-UHFFFAOYSA-N
XLogP2.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 53543560
1-[(4-fluorophenyl)sulfonyl]prolyl-N~3~-methyl-beta-alaninamide
CID 56872931
1-[4-Fluoro-1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]piperidine
CID 110875918
{(2S,4S)-1-[(2,4-difluorophenyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}(piperidino)methanone
CID 110875940
{(2S,4S)-1-[(3,4-difluorophenyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}(piperidino)methanone
CID 110875943
1-[4-Fluoro-1-(3-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]piperidine
CID 110875945
1-[4-Fluoro-1-(2-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]piperidine
CID 110876147
1-[1-(2,5-Difluorobenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]piperidine
CID 110876176
1-(2,4-Difluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 4988746
(2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 68761697
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019775
(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019964

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 48560477) is N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is GTYZGLRBOFVOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S2/c1-18(2)13(20)12-4-3-9-19(12)24(21,22)11-7-5-10(6-8-11)23-14(15,16)17/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 48560477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).