4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C22H36N4O2S — CID 58561213

IUPAC4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCCCCN(C)C)cc1
InChIInChI=1S/C22H36N4O2S/c1-18-22(19(2)25(5)23-18)26(6)29(27,28)21-15-13-20(14-16-21)12-10-8-7-9-11-17-24(3)4/h13-16H,7-12,17H2,1-6H3
InChIKeyMZECZFBGNUSGHF-UHFFFAOYSA-N
MW420.62 g/mol
LogP3.92
Rot. Bonds11

About 4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561213) has the molecular formula C22H36N4O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is 4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561213
Molecular FormulaC22H36N4O2S
Molecular Weight420.62 g/mol
Exact Mass420.26
IUPAC Name4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCCCCN(C)C)cc1
InChIInChI=1S/C22H36N4O2S/c1-18-22(19(2)25(5)23-18)26(6)29(27,28)21-15-13-20(14-16-21)12-10-8-7-9-11-17-24(3)4/h13-16H,7-12,17H2,1-6H3
InChIKeyMZECZFBGNUSGHF-UHFFFAOYSA-N
XLogP3.92
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561213) is 4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCCCCN(C)C)cc1.
What is the InChIKey of 4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is MZECZFBGNUSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2S/c1-18-22(19(2)25(5)23-18)26(6)29(27,28)21-15-13-20(14-16-21)12-10-8-7-9-11-17-24(3)4/h13-16H,7-12,17H2,1-6H3.
What are the key properties of 4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 420.62 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(dimethylamino)heptyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).