N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide

C13H16F3NO3S — CID 99859364

IUPACN-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN([C@H]1CCOC1)S(=O)(=O)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3S/c1-17(11-6-7-20-9-11)21(18,19)12-4-2-10(3-5-12)8-13(14,15)16/h2-5,11H,6-9H2,1H3/t11-/m0/s1
InChIKeyFGMUPODAGBOXPQ-NSHDSACASA-N
MW323.34 g/mol
LogP2.20
Rot. Bonds4

About N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide

N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 99859364) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID99859364
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC NameN-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN([C@H]1CCOC1)S(=O)(=O)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3S/c1-17(11-6-7-20-9-11)21(18,19)12-4-2-10(3-5-12)8-13(14,15)16/h2-5,11H,6-9H2,1H3/t11-/m0/s1
InChIKeyFGMUPODAGBOXPQ-NSHDSACASA-N
XLogP2.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
4-amino-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741535
4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 79477174
3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 82732341
N-methyl-N-(oxolan-3-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 82729653
N-methyl-N-(oxolan-3-yl)-4-(propylamino)benzenesulfonamide
CID 82744052
4-(1-hydroxyethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82748017
4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
CID 138001320
4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947881
3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 82854734
(3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine
CID 100663961
N-(oxan-4-yl)-4-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90554922

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 99859364) is N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide is CN([C@H]1CCOC1)S(=O)(=O)c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is FGMUPODAGBOXPQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-17(11-6-7-20-9-11)21(18,19)12-4-2-10(3-5-12)8-13(14,15)16/h2-5,11H,6-9H2,1H3/t11-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 323.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 99859364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).