2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide

C20H21F2N3O2S — CID 55913693

IUPAC2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)c1
InChIInChI=1S/C20H21F2N3O2S/c1-14-8-9-18(22)20(11-14)28(26,27)25(2)10-4-7-17-13-19(24-23-17)15-5-3-6-16(21)12-15/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,23,24)
InChIKeySEUMHDIOQNUYRQ-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.92
Rot. Bonds7

About 2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide

2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide (PubChem CID 55913693) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide
PubChem CID55913693
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)c1
InChIInChI=1S/C20H21F2N3O2S/c1-14-8-9-18(22)20(11-14)28(26,27)25(2)10-4-7-17-13-19(24-23-17)15-5-3-6-16(21)12-15/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,23,24)
InChIKeySEUMHDIOQNUYRQ-UHFFFAOYSA-N
XLogP3.92
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide (CID 55913693) is 2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)c1.
What is the InChIKey of 2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide?
The InChIKey is SEUMHDIOQNUYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-14-8-9-18(22)20(11-14)28(26,27)25(2)10-4-7-17-13-19(24-23-17)15-5-3-6-16(21)12-15/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,23,24).
What are the key properties of 2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide?
2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide has a molecular weight of 405.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 55913693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).