4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide

C11H12F2N2O3S — CID 106833452

IUPAC4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(O)C(F)F)ccc1C#N
InChIInChI=1S/C11H12F2N2O3S/c1-7-4-9(3-2-8(7)5-14)19(17,18)15-6-10(16)11(12)13/h2-4,10-11,15-16H,6H2,1H3
InChIKeyQZGWKASRQRMCOJ-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.77
Rot. Bonds5

About 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide

4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide (PubChem CID 106833452) has the molecular formula C11H12F2N2O3S and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide
PubChem CID106833452
Molecular FormulaC11H12F2N2O3S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(O)C(F)F)ccc1C#N
InChIInChI=1S/C11H12F2N2O3S/c1-7-4-9(3-2-8(7)5-14)19(17,18)15-6-10(16)11(12)13/h2-4,10-11,15-16H,6H2,1H3
InChIKeyQZGWKASRQRMCOJ-UHFFFAOYSA-N
XLogP0.77
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3-difluoro-2-hydroxypropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 103836926
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
5-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-2-methylbenzamide
CID 103836901
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 106831575
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
5-chloro-2-cyano-N-(3,3-difluoro-2-hydroxypropyl)benzenesulfonamide
CID 103836888
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 103836757
6-cyano-N-(3,3-difluoro-2-hydroxypropyl)pyridine-3-sulfonamide
CID 103836844
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide
CID 106832854
N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide (CID 106833452) is 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(O)C(F)F)ccc1C#N.
What is the InChIKey of 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide?
The InChIKey is QZGWKASRQRMCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3S/c1-7-4-9(3-2-8(7)5-14)19(17,18)15-6-10(16)11(12)13/h2-4,10-11,15-16H,6H2,1H3.
What are the key properties of 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide?
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide has a molecular weight of 290.29 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106833452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).