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

C21H24ClN3O2S — CID 118512841

IUPAC3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCc1cc(CC(C)C)n(-c2ccccc2)n1
InChIInChI=1S/C21H24ClN3O2S/c1-15(2)12-19-13-17(24-25(19)18-8-5-4-6-9-18)14-23-28(26,27)21-11-7-10-20(22)16(21)3/h4-11,13,15,23H,12,14H2,1-3H3
InChIKeyOXNBBYLIIRUEBW-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.51
Rot. Bonds7

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

3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide (PubChem CID 118512841) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
PubChem CID118512841
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCc1cc(CC(C)C)n(-c2ccccc2)n1
InChIInChI=1S/C21H24ClN3O2S/c1-15(2)12-19-13-17(24-25(19)18-8-5-4-6-9-18)14-23-28(26,27)21-11-7-10-20(22)16(21)3/h4-11,13,15,23H,12,14H2,1-3H3
InChIKeyOXNBBYLIIRUEBW-UHFFFAOYSA-N
XLogP4.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(2-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10222707
4-[3-(chloromethyl)-5-(4-methylphenyl)-1H-pyrazol-1-yl]benzenesulfonamide
CID 10361245
4-(4-Chloro-3-methyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 10497881
4-[5-(4-Chloro-phenyl)-4-methyl-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10764356
4-[5-(4-Chloro-phenyl)-4-ethyl-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10765040
3-fluoro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
CID 118512802
N-[(2-Chlorophenyl)methyl]-4-(1H-pyrazol-1-YL)benzene-1-sulfonamide
CID 20914765
4-[3-[5-Chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 122184891
3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide
CID 11155192
4-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide
CID 11247085
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
CID 92135927
N-[(5-Isobutyl-4-methyl-1-phenyl-1H-pyrazol-3-yl)methyl]benzenesulfonamide
CID 118512798

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide (CID 118512841) is 3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NCc1cc(CC(C)C)n(-c2ccccc2)n1.
What is the InChIKey of 3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is OXNBBYLIIRUEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-15(2)12-19-13-17(24-25(19)18-8-5-4-6-9-18)14-23-28(26,27)21-11-7-10-20(22)16(21)3/h4-11,13,15,23H,12,14H2,1-3H3.
What are the key properties of 3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide?
3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 417.96 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 118512841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).