2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C21H22Cl2N4O2S — CID 57402326

IUPAC2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc3c2CCNC3)cc1Cl
InChIInChI=1S/C21H22Cl2N4O2S/c1-12-20(13(2)27(3)25-12)26-30(28,29)21-18(22)9-15(10-19(21)23)16-6-4-5-14-11-24-8-7-17(14)16/h4-6,9-10,24,26H,7-8,11H2,1-3H3
InChIKeyIGIGNPXVBYNOEC-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.46
Rot. Bonds4

About 2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 57402326) has the molecular formula C21H22Cl2N4O2S and a molecular weight of 465.41 g/mol. Its IUPAC name is 2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID57402326
Molecular FormulaC21H22Cl2N4O2S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc3c2CCNC3)cc1Cl
InChIInChI=1S/C21H22Cl2N4O2S/c1-12-20(13(2)27(3)25-12)26-30(28,29)21-18(22)9-15(10-19(21)23)16-6-4-5-14-11-24-8-7-17(14)16/h4-6,9-10,24,26H,7-8,11H2,1-3H3
InChIKeyIGIGNPXVBYNOEC-UHFFFAOYSA-N
XLogP4.46
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-Dichloro-3'-[(Diethylamino)methyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)biphenyl-4-Sulfonamide
CID 54669606
2,6-Dichloro-N-(Difluoromethyl)-4-[3-(Piperidin-4-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561174
2,6-Dichloro-4-[3-(4-Methylpiperazin-1-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561326
US9156811, Ddd100807
CID 46179115
US9156811, Ddd88557
CID 58561138
US9156811, Ddd100144
CID 58561154
2,6-dichloro-N-(difluoromethyl)-4-(3-(1-methylpiperidin-4-yl)propyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 58561169
US9156811, Ddd90146
CID 58561285
2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722359
2,6-dichloro-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722360
US9156811, Ddd100153
CID 46179207
US9156811, Ddd88558
CID 57402327

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 57402326) is 2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc3c2CCNC3)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is IGIGNPXVBYNOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S/c1-12-20(13(2)27(3)25-12)26-30(28,29)21-18(22)9-15(10-19(21)23)16-6-4-5-14-11-24-8-7-17(14)16/h4-6,9-10,24,26H,7-8,11H2,1-3H3.
What are the key properties of 2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 465.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 57402326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).