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

C11H12F2N2O3S — CID 103836757

IUPAC4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCC(O)C(F)F
InChIInChI=1S/C11H12F2N2O3S/c1-7-4-8(5-14)2-3-10(7)19(17,18)15-6-9(16)11(12)13/h2-4,9,11,15-16H,6H2,1H3
InChIKeyNBRNKYHPUHYVJI-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.77
Rot. Bonds5

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

4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide (PubChem CID 103836757) 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)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
PubChem CID103836757
Molecular FormulaC11H12F2N2O3S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCC(O)C(F)F
InChIInChI=1S/C11H12F2N2O3S/c1-7-4-8(5-14)2-3-10(7)19(17,18)15-6-9(16)11(12)13/h2-4,9,11,15-16H,6H2,1H3
InChIKeyNBRNKYHPUHYVJI-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

3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 104936574
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide
CID 106833452
4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998772
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
3-[(4-cyano-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824163
N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998775
5-chloro-2-cyano-N-(3,3-difluoro-2-hydroxypropyl)benzenesulfonamide
CID 103836888
5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
CID 103835529
4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 106997288
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942
5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 97071040

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide (CID 103836757) is 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NCC(O)C(F)F.
What is the InChIKey of 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide?
The InChIKey is NBRNKYHPUHYVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3S/c1-7-4-8(5-14)2-3-10(7)19(17,18)15-6-9(16)11(12)13/h2-4,9,11,15-16H,6H2,1H3.
What are the key properties of 4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide?
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-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)-2-methylbenzenesulfonamide is sourced from PubChem (CID 103836757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).