2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide

C12H15F2NO3S2 — CID 106002246

IUPAC2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2ccc(F)c(CO)c2F)CC1
InChIInChI=1S/C12H15F2NO3S2/c1-19-12(4-5-12)7-15-20(17,18)10-3-2-9(13)8(6-16)11(10)14/h2-3,15-16H,4-7H2,1H3
InChIKeyZUJKQNDIUSQKTC-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.63
Rot. Bonds6

About 2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide

2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (PubChem CID 106002246) has the molecular formula C12H15F2NO3S2 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
PubChem CID106002246
Molecular FormulaC12H15F2NO3S2
Molecular Weight323.39 g/mol
Exact Mass323.05
IUPAC Name2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2ccc(F)c(CO)c2F)CC1
InChIInChI=1S/C12H15F2NO3S2/c1-19-12(4-5-12)7-15-20(17,18)10-3-2-9(13)8(6-16)11(10)14/h2-3,15-16H,4-7H2,1H3
InChIKeyZUJKQNDIUSQKTC-UHFFFAOYSA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106002264
2,4-difluoro-3-(hydroxymethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218443
5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106000824
2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
CID 107266428
2,3,4-trifluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115455387
2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 107271035
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988
3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 107343940
2,4-difluoro-3-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106410322
5-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-sulfonamide
CID 106002257
5-chloro-3-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106000853
5-(2-hydroxyethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-2-sulfonamide
CID 114136202

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (CID 106002246) is 2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is CSC1(CNS(=O)(=O)c2ccc(F)c(CO)c2F)CC1.
What is the InChIKey of 2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The InChIKey is ZUJKQNDIUSQKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S2/c1-19-12(4-5-12)7-15-20(17,18)10-3-2-9(13)8(6-16)11(10)14/h2-3,15-16H,4-7H2,1H3.
What are the key properties of 2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide has a molecular weight of 323.39 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106002246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).