4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

C15H21F3N2O3S — CID 51121180

IUPAC4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCN(CC(F)(F)F)C2)c(C)c1
InChIInChI=1S/C15H21F3N2O3S/c1-11-7-13(23-2)3-4-14(11)24(21,22)19-8-12-5-6-20(9-12)10-15(16,17)18/h3-4,7,12,19H,5-6,8-10H2,1-2H3
InChIKeyPKBUXMVZCYZGBE-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.17
Rot. Bonds6

About 4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (PubChem CID 51121180) has the molecular formula C15H21F3N2O3S and a molecular weight of 366.41 g/mol. Its IUPAC name is 4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
PubChem CID51121180
Molecular FormulaC15H21F3N2O3S
Molecular Weight366.41 g/mol
Exact Mass366.12
IUPAC Name4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCN(CC(F)(F)F)C2)c(C)c1
InChIInChI=1S/C15H21F3N2O3S/c1-11-7-13(23-2)3-4-14(11)24(21,22)19-8-12-5-6-20(9-12)10-15(16,17)18/h3-4,7,12,19H,5-6,8-10H2,1-2H3
InChIKeyPKBUXMVZCYZGBE-UHFFFAOYSA-N
XLogP2.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (CID 51121180) is 4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCN(CC(F)(F)F)C2)c(C)c1.
What is the InChIKey of 4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is PKBUXMVZCYZGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3S/c1-11-7-13(23-2)3-4-14(11)24(21,22)19-8-12-5-6-20(9-12)10-15(16,17)18/h3-4,7,12,19H,5-6,8-10H2,1-2H3.
What are the key properties of 4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 366.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 51121180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).