N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

C25H32N4O2S — CID 46179111

IUPACN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CN(C)CC4)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H32N4O2S/c1-17(2)14-24-25(18(3)29(5)26-24)27-32(30,31)23-10-8-19(9-11-23)21-7-6-20-12-13-28(4)16-22(20)15-21/h6-11,15,17,27H,12-14,16H2,1-5H3
InChIKeyUBVLCBYJQLFVFT-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.38
Rot. Bonds6

About N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 46179111) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID46179111
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CN(C)CC4)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H32N4O2S/c1-17(2)14-24-25(18(3)29(5)26-24)27-32(30,31)23-10-8-19(9-11-23)21-7-6-20-12-13-28(4)16-22(20)15-21/h6-11,15,17,27H,12-14,16H2,1-5H3
InChIKeyUBVLCBYJQLFVFT-UHFFFAOYSA-N
XLogP4.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US9156811, Ddd88558
CID 57402327
US9156811, Ddd86212
CID 58561096
US9156811, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256
US9156811, Ddd88191
CID 58561258
US9156811, Ddd99758
CID 58561292
US9156811, Ddd88559
CID 58561335
US9156811, Ddd99830
CID 117905351
N-[4-[4-(5-benzyl-2-methyl-pyrazol-3-yl)-1-piperidyl]-2-phenyl-butyl]benzenesulfonamide
CID 53326902
US9156811, Ddd85644
CID 57393584
2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 57402326

Frequently Asked Questions

What is the IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 46179111) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CN(C)CC4)cc2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is UBVLCBYJQLFVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-17(2)14-24-25(18(3)29(5)26-24)27-32(30,31)23-10-8-19(9-11-23)21-7-6-20-12-13-28(4)16-22(20)15-21/h6-11,15,17,27H,12-14,16H2,1-5H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 452.62 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 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]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 46179111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).