2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C12H14FN3O4S — CID 61004774

IUPAC2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)NCc2cn[nH]c2)cc1OC
InChIInChI=1S/C12H14FN3O4S/c1-19-10-3-9(13)12(4-11(10)20-2)21(17,18)16-7-8-5-14-15-6-8/h3-6,16H,7H2,1-2H3,(H,14,15)
InChIKeyGIURYRICGNIWFH-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.04
Rot. Bonds6

About 2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 61004774) has the molecular formula C12H14FN3O4S and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID61004774
Molecular FormulaC12H14FN3O4S
Molecular Weight315.33 g/mol
Exact Mass315.07
IUPAC Name2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)NCc2cn[nH]c2)cc1OC
InChIInChI=1S/C12H14FN3O4S/c1-19-10-3-9(13)12(4-11(10)20-2)21(17,18)16-7-8-5-14-15-6-8/h3-6,16H,7H2,1-2H3,(H,14,15)
InChIKeyGIURYRICGNIWFH-UHFFFAOYSA-N
XLogP1.04
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 61004774) is 2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is COc1cc(F)c(S(=O)(=O)NCc2cn[nH]c2)cc1OC.
What is the InChIKey of 2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is GIURYRICGNIWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4S/c1-19-10-3-9(13)12(4-11(10)20-2)21(17,18)16-7-8-5-14-15-6-8/h3-6,16H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 315.33 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61004774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).