N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C22H31N5O4S — CID 29089998

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C22H31N5O4S/c1-7-27-19(10-12-23-27)15-26(32(28,29)22-16(2)24-25(4)17(22)3)13-11-18-8-9-20(30-5)21(14-18)31-6/h8-10,12,14H,7,11,13,15H2,1-6H3
InChIKeyHYRJGJSHRCEGTK-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.70
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 29089998) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID29089998
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C22H31N5O4S/c1-7-27-19(10-12-23-27)15-26(32(28,29)22-16(2)24-25(4)17(22)3)13-11-18-8-9-20(30-5)21(14-18)31-6/h8-10,12,14H,7,11,13,15H2,1-6H3
InChIKeyHYRJGJSHRCEGTK-UHFFFAOYSA-N
XLogP2.70
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-N-[(2-ethylpyrazol-3-yl)methyl]-3-methyl-N-(2-phenylethyl)pyrazole-4-sulfonamide
CID 29096121
N-benzyl-N-ethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 110705697
N,N-diethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 19682136
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 44822188
1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 19615127
N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 120584267
4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 44822169
N-[3-(3,4-dimethoxyphenyl)propyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 17463981
3,4-dimethoxy-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 35521053
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 22204096
N-[(4-aminophenyl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 62061376
4-bromo-2,6-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 60594986

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 29089998) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide is CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1c(C)nn(C)c1C.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is HYRJGJSHRCEGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-7-27-19(10-12-23-27)15-26(32(28,29)22-16(2)24-25(4)17(22)3)13-11-18-8-9-20(30-5)21(14-18)31-6/h8-10,12,14H,7,11,13,15H2,1-6H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 461.59 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2-ethylpyrazol-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 29089998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).