4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C23H38N4O2S — CID 58561177

IUPAC4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCCCCCN(C)C)cc1
InChIInChI=1S/C23H38N4O2S/c1-19-23(20(2)26(5)24-19)27(6)30(28,29)22-16-14-21(15-17-22)13-11-9-7-8-10-12-18-25(3)4/h14-17H,7-13,18H2,1-6H3
InChIKeyYLYZSKPIJSILNO-UHFFFAOYSA-N
MW434.65 g/mol
LogP4.31
Rot. Bonds12

About 4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561177) has the molecular formula C23H38N4O2S and a molecular weight of 434.65 g/mol. Its IUPAC name is 4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561177
Molecular FormulaC23H38N4O2S
Molecular Weight434.65 g/mol
Exact Mass434.27
IUPAC Name4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCCCCCN(C)C)cc1
InChIInChI=1S/C23H38N4O2S/c1-19-23(20(2)26(5)24-19)27(6)30(28,29)22-16-14-21(15-17-22)13-11-9-7-8-10-12-18-25(3)4/h14-17H,7-13,18H2,1-6H3
InChIKeyYLYZSKPIJSILNO-UHFFFAOYSA-N
XLogP4.31
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US9156811, Ddd90146
CID 58561285
Hsp90-IN-27
CID 842058
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylbenzenesulfonamide
CID 6499783
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-3,4-dimethylbenzenesulfonamide
CID 6499785
3,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 8124894
2,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 16377462
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
US9156811, Ddd86212
CID 58561096
US9156811, Ddd88196
CID 58561193
US9156811, Ddd100088
CID 58561212
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256

Frequently Asked Questions

What is the IUPAC name of 4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561177) is 4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCCCCCN(C)C)cc1.
What is the InChIKey of 4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is YLYZSKPIJSILNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2S/c1-19-23(20(2)26(5)24-19)27(6)30(28,29)22-16-14-21(15-17-22)13-11-9-7-8-10-12-18-25(3)4/h14-17H,7-13,18H2,1-6H3.
What are the key properties of 4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 434.65 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(dimethylamino)octyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).