2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide

C12H13ClF3NO3S — CID 94061212

IUPAC2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCOC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H13ClF3NO3S/c13-10-2-1-9(12(14,15)16)5-11(10)21(18,19)17-6-8-3-4-20-7-8/h1-2,5,8,17H,3-4,6-7H2/t8-/m0/s1
InChIKeyFFSQXZVZUSTSKA-QMMMGPOBSA-N
MW343.75 g/mol
LogP2.67
Rot. Bonds4

About 2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 94061212) has the molecular formula C12H13ClF3NO3S and a molecular weight of 343.75 g/mol. Its IUPAC name is 2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID94061212
Molecular FormulaC12H13ClF3NO3S
Molecular Weight343.75 g/mol
Exact Mass343.03
IUPAC Name2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCOC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H13ClF3NO3S/c13-10-2-1-9(12(14,15)16)5-11(10)21(18,19)17-6-8-3-4-20-7-8/h1-2,5,8,17H,3-4,6-7H2/t8-/m0/s1
InChIKeyFFSQXZVZUSTSKA-QMMMGPOBSA-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

4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 94061203
N-[[(3R)-oxolan-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 94061219
4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 80696165
2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63711095
N-(2-amino-2-cyclopropylethyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120582799
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
N-(2-amino-2-methylpropyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988016
N-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 3824070
N-(2-amino-1-cyclopropylethyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119986603
3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 114379143
2-fluoro-4-(hydroxymethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 79187243
N-(2-bromoprop-2-enyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide
CID 113465018

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide (CID 94061212) is 2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC[C@@H]1CCOC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FFSQXZVZUSTSKA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClF3NO3S/c13-10-2-1-9(12(14,15)16)5-11(10)21(18,19)17-6-8-3-4-20-7-8/h1-2,5,8,17H,3-4,6-7H2/t8-/m0/s1.
What are the key properties of 2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(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 2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 94061212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).