2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C11H12F2N4O3S — CID 106283949

IUPAC2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(CO)cc(F)c1F)c1ncn[nH]1
InChIInChI=1S/C11H12F2N4O3S/c1-6(11-14-5-15-16-11)17-21(19,20)9-3-7(4-18)2-8(12)10(9)13/h2-3,5-6,17-18H,4H2,1H3,(H,14,15,16)
InChIKeyNFJYRIJSHHZLMA-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.61
Rot. Bonds5

About 2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 106283949) has the molecular formula C11H12F2N4O3S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID106283949
Molecular FormulaC11H12F2N4O3S
Molecular Weight318.31 g/mol
Exact Mass318.06
IUPAC Name2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(CO)cc(F)c1F)c1ncn[nH]1
InChIInChI=1S/C11H12F2N4O3S/c1-6(11-14-5-15-16-11)17-21(19,20)9-3-7(4-18)2-8(12)10(9)13/h2-3,5-6,17-18H,4H2,1H3,(H,14,15,16)
InChIKeyNFJYRIJSHHZLMA-UHFFFAOYSA-N
XLogP0.61
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283886
4-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283902
2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106283941
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283753
5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-sulfonamide
CID 106283934
2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide
CID 106283959
2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103270127
4-chloro-2-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943283
2-bromo-4,6-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282347
5-(chloromethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 105118065
4-(2-hydroxyethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283922
2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943221

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 106283949) is 2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cc(CO)cc(F)c1F)c1ncn[nH]1.
What is the InChIKey of 2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is NFJYRIJSHHZLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O3S/c1-6(11-14-5-15-16-11)17-21(19,20)9-3-7(4-18)2-8(12)10(9)13/h2-3,5-6,17-18H,4H2,1H3,(H,14,15,16).
What are the key properties of 2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 318.31 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106283949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).