N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide

C22H27N3O2S — CID 22203047

IUPACN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(C(C)C)cc3)c2C)cc1
InChIInChI=1S/C22H27N3O2S/c1-15(2)20-10-12-21(13-11-20)28(26,27)24-22-17(4)23-25(18(22)5)14-19-8-6-16(3)7-9-19/h6-13,15,24H,14H2,1-5H3
InChIKeySPOKOOBCHOVBAA-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.78
Rot. Bonds6

About N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide

N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 22203047) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID22203047
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(C(C)C)cc3)c2C)cc1
InChIInChI=1S/C22H27N3O2S/c1-15(2)20-10-12-21(13-11-20)28(26,27)24-22-17(4)23-25(18(22)5)14-19-8-6-16(3)7-9-19/h6-13,15,24H,14H2,1-5H3
InChIKeySPOKOOBCHOVBAA-UHFFFAOYSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22206327
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide
CID 22202905
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide
CID 22201953
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide
CID 19577913
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22201773
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203838
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19679458
N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 39734396
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride
CID 43531725
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22201978
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]quinoline-8-sulfonamide
CID 22203069

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide (CID 22203047) is N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide is Cc1ccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(C(C)C)cc3)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is SPOKOOBCHOVBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15(2)20-10-12-21(13-11-20)28(26,27)24-22-17(4)23-25(18(22)5)14-19-8-6-16(3)7-9-19/h6-13,15,24H,14H2,1-5H3.
What are the key properties of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 397.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 22203047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).