3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide

C20H22ClN3O2S — CID 118512797

IUPAC3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
SMILESCC(C)Cc1cc(CNS(=O)(=O)c2cccc(Cl)c2)nn1-c1ccccc1
InChIInChI=1S/C20H22ClN3O2S/c1-15(2)11-19-13-17(23-24(19)18-8-4-3-5-9-18)14-22-27(25,26)20-10-6-7-16(21)12-20/h3-10,12-13,15,22H,11,14H2,1-2H3
InChIKeyGICULEZRSVIPOL-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.20
Rot. Bonds7

About 3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide

3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide (PubChem CID 118512797) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
PubChem CID118512797
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
SMILESCC(C)Cc1cc(CNS(=O)(=O)c2cccc(Cl)c2)nn1-c1ccccc1
InChIInChI=1S/C20H22ClN3O2S/c1-15(2)11-19-13-17(23-24(19)18-8-4-3-5-9-18)14-22-27(25,26)20-10-6-7-16(21)12-20/h3-10,12-13,15,22H,11,14H2,1-2H3
InChIKeyGICULEZRSVIPOL-UHFFFAOYSA-N
XLogP4.20
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide (CID 118512797) is 3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide is CC(C)Cc1cc(CNS(=O)(=O)c2cccc(Cl)c2)nn1-c1ccccc1.
What is the InChIKey of 3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is GICULEZRSVIPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-15(2)11-19-13-17(23-24(19)18-8-4-3-5-9-18)14-22-27(25,26)20-10-6-7-16(21)12-20/h3-10,12-13,15,22H,11,14H2,1-2H3.
What are the key properties of 3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide?
3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 403.94 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 118512797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).