N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide

C22H27N3O3S — CID 22206327

IUPACN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCOc1cccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(C(C)C)cc3)c2C)c1
InChIInChI=1S/C22H27N3O3S/c1-15(2)19-9-11-21(12-10-19)29(26,27)24-22-16(3)23-25(17(22)4)14-18-7-6-8-20(13-18)28-5/h6-13,15,24H,14H2,1-5H3
InChIKeyJLUHRFTWSJLGEP-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.48
Rot. Bonds7

About N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 22206327) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID22206327
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCOc1cccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(C(C)C)cc3)c2C)c1
InChIInChI=1S/C22H27N3O3S/c1-15(2)19-9-11-21(12-10-19)29(26,27)24-22-16(3)23-25(17(22)4)14-18-7-6-8-20(13-18)28-5/h6-13,15,24H,14H2,1-5H3
InChIKeyJLUHRFTWSJLGEP-UHFFFAOYSA-N
XLogP4.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22206332
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 22206344
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22203047
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206352
N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 39734396
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-8-sulfonamide
CID 22206350
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19408332
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide
CID 22203103
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
4-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22205529
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
CID 22202423
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22205539

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide (CID 22206327) is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide is COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(C(C)C)cc3)c2C)c1.
What is the InChIKey of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is JLUHRFTWSJLGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15(2)19-9-11-21(12-10-19)29(26,27)24-22-16(3)23-25(17(22)4)14-18-7-6-8-20(13-18)28-5/h6-13,15,24H,14H2,1-5H3.
What are the key properties of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 413.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 22206327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).