3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

C11H11ClFN3O2S — CID 54896343

IUPAC3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C11H11ClFN3O2S/c1-7-8(5-14-16-7)6-15-19(17,18)10-4-2-3-9(12)11(10)13/h2-5,15H,6H2,1H3,(H,14,16)
InChIKeyBLMRAYGWFWULQI-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.99
Rot. Bonds4

About 3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 54896343) has the molecular formula C11H11ClFN3O2S and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID54896343
Molecular FormulaC11H11ClFN3O2S
Molecular Weight303.75 g/mol
Exact Mass303.02
IUPAC Name3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C11H11ClFN3O2S/c1-7-8(5-14-16-7)6-15-19(17,18)10-4-2-3-9(12)11(10)13/h2-5,15H,6H2,1H3,(H,14,16)
InChIKeyBLMRAYGWFWULQI-UHFFFAOYSA-N
XLogP1.99
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide (CID 54896343) is 3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide is Cc1[nH]ncc1CNS(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is BLMRAYGWFWULQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2S/c1-7-8(5-14-16-7)6-15-19(17,18)10-4-2-3-9(12)11(10)13/h2-5,15H,6H2,1H3,(H,14,16).
What are the key properties of 3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 303.75 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 54896343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).