N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide

C21H25N3O3S — CID 22206332

IUPACN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
SMILESCOc1cccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(C)c(C)c3)c2C)c1
InChIInChI=1S/C21H25N3O3S/c1-14-9-10-20(11-15(14)2)28(25,26)23-21-16(3)22-24(17(21)4)13-18-7-6-8-19(12-18)27-5/h6-12,23H,13H2,1-5H3
InChIKeyDRNLXKJYFNWILW-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.97
Rot. Bonds6

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

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide (PubChem CID 22206332) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
PubChem CID22206332
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
SMILESCOc1cccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(C)c(C)c3)c2C)c1
InChIInChI=1S/C21H25N3O3S/c1-14-9-10-20(11-15(14)2)28(25,26)23-21-16(3)22-24(17(21)4)13-18-7-6-8-19(12-18)27-5/h6-12,23H,13H2,1-5H3
InChIKeyDRNLXKJYFNWILW-UHFFFAOYSA-N
XLogP3.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22206327
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 22206344
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22205539
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206352
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide
CID 22203103
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
CID 22202423
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-8-sulfonamide
CID 22206350
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22202959
4-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22205529
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525552
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]cyclobutanecarboxamide
CID 35592842
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide (CID 22206332) is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide is COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(C)c(C)c3)c2C)c1.
What is the InChIKey of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is DRNLXKJYFNWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-9-10-20(11-15(14)2)28(25,26)23-21-16(3)22-24(17(21)4)13-18-7-6-8-19(12-18)27-5/h6-12,23H,13H2,1-5H3.
What are the key properties of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide?
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 3.97, 6 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]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 22206332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).