5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide

C12H17F3N2O2S2 — CID 99811711

IUPAC5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)s1
InChIInChI=1S/C12H17F3N2O2S2/c1-9-2-3-11(20-9)21(18,19)16-6-10-4-5-17(7-10)8-12(13,14)15/h2-3,10,16H,4-8H2,1H3/t10-/m0/s1
InChIKeyDIZAZPUKEVLVDS-JTQLQIEISA-N
MW342.41 g/mol
LogP2.22
Rot. Bonds5

About 5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide

5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide (PubChem CID 99811711) has the molecular formula C12H17F3N2O2S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide
PubChem CID99811711
Molecular FormulaC12H17F3N2O2S2
Molecular Weight342.41 g/mol
Exact Mass342.07
IUPAC Name5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)s1
InChIInChI=1S/C12H17F3N2O2S2/c1-9-2-3-11(20-9)21(18,19)16-6-10-4-5-17(7-10)8-12(13,14)15/h2-3,10,16H,4-8H2,1H3/t10-/m0/s1
InChIKeyDIZAZPUKEVLVDS-JTQLQIEISA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide (CID 99811711) is 5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)s1.
What is the InChIKey of 5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is DIZAZPUKEVLVDS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17F3N2O2S2/c1-9-2-3-11(20-9)21(18,19)16-6-10-4-5-17(7-10)8-12(13,14)15/h2-3,10,16H,4-8H2,1H3/t10-/m0/s1.
What are the key properties of 5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide?
5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 342.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 99811711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).