4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide

C12H13ClF3NO3S — CID 94061203

IUPAC4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCOC1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H13ClF3NO3S/c13-9-1-2-11(10(5-9)12(14,15)16)21(18,19)17-6-8-3-4-20-7-8/h1-2,5,8,17H,3-4,6-7H2/t8-/m1/s1
InChIKeyRTDKWKJOFMRIEX-MRVPVSSYSA-N
MW343.75 g/mol
LogP2.67
Rot. Bonds4

About 4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 94061203) has the molecular formula C12H13ClF3NO3S and a molecular weight of 343.75 g/mol. Its IUPAC name is 4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID94061203
Molecular FormulaC12H13ClF3NO3S
Molecular Weight343.75 g/mol
Exact Mass343.03
IUPAC Name4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCOC1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H13ClF3NO3S/c13-9-1-2-11(10(5-9)12(14,15)16)21(18,19)17-6-8-3-4-20-7-8/h1-2,5,8,17H,3-4,6-7H2/t8-/m1/s1
InChIKeyRTDKWKJOFMRIEX-MRVPVSSYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 94061212
3-amino-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343305
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 47072817
2-fluoro-4-(hydroxymethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 79187243
4-chloro-N-[[(7R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 129342081
N-[[(3R)-oxolan-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 94061219
3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 114379143
2,4-difluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110875681
5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61047560
4-chloro-N-(3-methyl-2-morpholin-4-ylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 42938556
5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 82875290

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 94061203) is 4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC[C@H]1CCOC1)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RTDKWKJOFMRIEX-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3S/c13-9-1-2-11(10(5-9)12(14,15)16)21(18,19)17-6-8-3-4-20-7-8/h1-2,5,8,17H,3-4,6-7H2/t8-/m1/s1.
What are the key properties of 4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 343.75 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 94061203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).