N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide

C22H25ClFN3O2S — CID 22203838

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NS(=O)(=O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H25ClFN3O2S/c1-14(2)12-17-8-10-18(11-9-17)30(28,29)26-22-15(3)25-27(16(22)4)13-19-20(23)6-5-7-21(19)24/h5-11,14,26H,12-13H2,1-4H3
InChIKeyZYPDGYXFRKQUON-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.34
Rot. Bonds7

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 22203838) has the molecular formula C22H25ClFN3O2S and a molecular weight of 449.98 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID22203838
Molecular FormulaC22H25ClFN3O2S
Molecular Weight449.98 g/mol
Exact Mass449.13
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NS(=O)(=O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H25ClFN3O2S/c1-14(2)12-17-8-10-18(11-9-17)30(28,29)26-22-15(3)25-27(16(22)4)13-19-20(23)6-5-7-21(19)24/h5-11,14,26H,12-13H2,1-4H3
InChIKeyZYPDGYXFRKQUON-UHFFFAOYSA-N
XLogP5.34
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22202959
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22203047
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 62729737
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19393783
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiourea
CID 19342999
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide
CID 22201953
4-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22205529
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19393775
N-(2-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773415

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide (CID 22203838) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NS(=O)(=O)c1ccc(CC(C)C)cc1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZYPDGYXFRKQUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2S/c1-14(2)12-17-8-10-18(11-9-17)30(28,29)26-22-15(3)25-27(16(22)4)13-19-20(23)6-5-7-21(19)24/h5-11,14,26H,12-13H2,1-4H3.
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 449.98 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 22203838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).