N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide

C25H40N4O2S — CID 58561233

IUPACN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H40N4O2S/c1-19(2)18-24-25(20(3)28(5)26-24)29(6)32(30,31)23-12-10-21(11-13-23)8-7-9-22-14-16-27(4)17-15-22/h10-13,19,22H,7-9,14-18H2,1-6H3
InChIKeyMONXKKKPSCPMRY-UHFFFAOYSA-N
MW460.69 g/mol
LogP4.42
Rot. Bonds9

About N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide (PubChem CID 58561233) has the molecular formula C25H40N4O2S and a molecular weight of 460.69 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide
PubChem CID58561233
Molecular FormulaC25H40N4O2S
Molecular Weight460.69 g/mol
Exact Mass460.29
IUPAC NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H40N4O2S/c1-19(2)18-24-25(20(3)28(5)26-24)29(6)32(30,31)23-12-10-21(11-13-23)8-7-9-22-14-16-27(4)17-15-22/h10-13,19,22H,7-9,14-18H2,1-6H3
InChIKeyMONXKKKPSCPMRY-UHFFFAOYSA-N
XLogP4.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.69
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide (CID 58561233) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide is Cc1c(N(C)S(=O)(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide?
The InChIKey is MONXKKKPSCPMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O2S/c1-19(2)18-24-25(20(3)28(5)26-24)29(6)32(30,31)23-12-10-21(11-13-23)8-7-9-22-14-16-27(4)17-15-22/h10-13,19,22H,7-9,14-18H2,1-6H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide has a molecular weight of 460.69 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 58561233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).