3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H10F4N2O3S — CID 107479743

IUPAC3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)N(CCO)CC(F)(F)F)ccc1F
InChIInChI=1S/C11H10F4N2O3S/c12-10-2-1-9(5-8(10)6-16)21(19,20)17(3-4-18)7-11(13,14)15/h1-2,5,18H,3-4,7H2
InChIKeyXRJFUNFENSNIJG-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.24
Rot. Bonds5

About 3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 107479743) has the molecular formula C11H10F4N2O3S and a molecular weight of 326.27 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID107479743
Molecular FormulaC11H10F4N2O3S
Molecular Weight326.27 g/mol
Exact Mass326.03
IUPAC Name3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)N(CCO)CC(F)(F)F)ccc1F
InChIInChI=1S/C11H10F4N2O3S/c12-10-2-1-9(5-8(10)6-16)21(19,20)17(3-4-18)7-11(13,14)15/h1-2,5,18H,3-4,7H2
InChIKeyXRJFUNFENSNIJG-UHFFFAOYSA-N
XLogP1.24
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483804
3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902750
3-hydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107481602
3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115328994
N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492988
2-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-4-sulfonamide
CID 107485955
N-ethyl-3,4-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879245
5-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 107483726
ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 63239313
2,5-dichloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483777
3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105113
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 107483729

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 107479743) is 3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)N(CCO)CC(F)(F)F)ccc1F.
What is the InChIKey of 3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is XRJFUNFENSNIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O3S/c12-10-2-1-9(5-8(10)6-16)21(19,20)17(3-4-18)7-11(13,14)15/h1-2,5,18H,3-4,7H2.
What are the key properties of 3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 326.27 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 107479743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).