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

C25H32N4O2S — CID 58561400

IUPACN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(-c3ccc4c(c3)CNCC4)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H32N4O2S/c1-17(2)14-24-25(18(3)28(4)27-24)29(5)32(30,31)23-10-8-19(9-11-23)21-7-6-20-12-13-26-16-22(20)15-21/h6-11,15,17,26H,12-14,16H2,1-5H3
InChIKeyRSFRJVKGQDTUAK-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.06
Rot. Bonds6

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

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide (PubChem CID 58561400) 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]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
PubChem CID58561400
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(-c3ccc4c(c3)CNCC4)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H32N4O2S/c1-17(2)14-24-25(18(3)28(4)27-24)29(5)32(30,31)23-10-8-19(9-11-23)21-7-6-20-12-13-26-16-22(20)15-21/h6-11,15,17,26H,12-14,16H2,1-5H3
InChIKeyRSFRJVKGQDTUAK-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 58561198
CID 143952144
CID 143952144
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[ethyl(methyl)amino]methyl]phenyl]benzenesulfonamide
CID 58561363
1,2,3,4-tetrahydroisoquinoline-7-sulfonyl fluoride;hydrochloride
CID 23336525
7-[4-[2-(2-methylpyrrol-1-yl)ethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 68796358
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
CID 58561095
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
7-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 58416433
N-propan-2-yl-N-prop-2-enyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422322
4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
CID 129173615
N-butan-2-yl-N-ethyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421858
4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyridin-2-one
CID 126622798

Frequently Asked Questions

What is the IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide (CID 58561400) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide is Cc1c(N(C)S(=O)(=O)c2ccc(-c3ccc4c(c3)CNCC4)cc2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
The InChIKey is RSFRJVKGQDTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-17(2)14-24-25(18(3)28(4)27-24)29(5)32(30,31)23-10-8-19(9-11-23)21-7-6-20-12-13-26-16-22(20)15-21/h6-11,15,17,26H,12-14,16H2,1-5H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide has a molecular weight of 452.62 g/mol, XLogP of 4.06, 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]-N-methyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 58561400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).