3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C13H15F3N2O3S2 — CID 72882295

IUPAC3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NCC(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C13H15F3N2O3S2/c14-13(15,16)9-17-23(20,21)11-3-1-2-10(8-11)12(19)18-4-6-22-7-5-18/h1-3,8,17H,4-7,9H2
InChIKeyMCXQKDKFXGDESX-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.72
Rot. Bonds4

About 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 72882295) has the molecular formula C13H15F3N2O3S2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID72882295
Molecular FormulaC13H15F3N2O3S2
Molecular Weight368.40 g/mol
Exact Mass368.05
IUPAC Name3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NCC(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C13H15F3N2O3S2/c14-13(15,16)9-17-23(20,21)11-3-1-2-10(8-11)12(19)18-4-6-22-7-5-18/h1-3,8,17H,4-7,9H2
InChIKeyMCXQKDKFXGDESX-UHFFFAOYSA-N
XLogP1.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 30806723
N-(1-phenylethyl)-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
CID 78902809
[3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone
CID 72852339
3-(4-aminopiperidine-1-carbonyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 119376148
N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17226649
3-[(2-amino-2-methylpropyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119988475
N-(cyclopropylmethyl)-3-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119563230
3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid
CID 106290548
N-(cyclopropylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 37023245
3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386
3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
CID 17226694
3-fluoro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 47064934

Frequently Asked Questions

What is the IUPAC name of 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 72882295) is 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=C(c1cccc(S(=O)(=O)NCC(F)(F)F)c1)N1CCSCC1.
What is the InChIKey of 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is MCXQKDKFXGDESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S2/c14-13(15,16)9-17-23(20,21)11-3-1-2-10(8-11)12(19)18-4-6-22-7-5-18/h1-3,8,17H,4-7,9H2.
What are the key properties of 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 368.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 72882295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).