N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide

C20H22FN3O4S2 — CID 55914160

IUPACN-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H22FN3O4S2/c1-24(30(27,28)19-7-3-6-18(14-19)29(2,25)26)12-4-5-17-13-20(23-22-17)15-8-10-16(21)11-9-15/h3,6-11,13-14H,4-5,12H2,1-2H3,(H,22,23)
InChIKeyIXQPIBYSNYTWAF-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.87
Rot. Bonds8

About N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide

N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide (PubChem CID 55914160) has the molecular formula C20H22FN3O4S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide
PubChem CID55914160
Molecular FormulaC20H22FN3O4S2
Molecular Weight451.55 g/mol
Exact Mass451.10
IUPAC NameN-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H22FN3O4S2/c1-24(30(27,28)19-7-3-6-18(14-19)29(2,25)26)12-4-5-17-13-20(23-22-17)15-8-10-16(21)11-9-15/h3,6-11,13-14H,4-5,12H2,1-2H3,(H,22,23)
InChIKeyIXQPIBYSNYTWAF-UHFFFAOYSA-N
XLogP2.87
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide (CID 55914160) is N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide?
The InChIKey is IXQPIBYSNYTWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S2/c1-24(30(27,28)19-7-3-6-18(14-19)29(2,25)26)12-4-5-17-13-20(23-22-17)15-8-10-16(21)11-9-15/h3,6-11,13-14H,4-5,12H2,1-2H3,(H,22,23).
What are the key properties of N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide?
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55914160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).