3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide

C17H18N4O3S — CID 59490547

IUPAC3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NC2CCc3c(cnc4[nH]ncc34)C2)c1
InChIInChI=1S/C17H18N4O3S/c1-24-13-3-2-4-14(8-13)25(22,23)21-12-5-6-15-11(7-12)9-18-17-16(15)10-19-20-17/h2-4,8-10,12,21H,5-7H2,1H3,(H,18,19,20)
InChIKeyZJQNDMKKHUKAGJ-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.80
Rot. Bonds4

About 3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide

3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide (PubChem CID 59490547) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide
PubChem CID59490547
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NC2CCc3c(cnc4[nH]ncc34)C2)c1
InChIInChI=1S/C17H18N4O3S/c1-24-13-3-2-4-14(8-13)25(22,23)21-12-5-6-15-11(7-12)9-18-17-16(15)10-19-20-17/h2-4,8-10,12,21H,5-7H2,1H3,(H,18,19,20)
InChIKeyZJQNDMKKHUKAGJ-UHFFFAOYSA-N
XLogP1.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide (CID 59490547) is 3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide is COc1cccc(S(=O)(=O)NC2CCc3c(cnc4[nH]ncc34)C2)c1.
What is the InChIKey of 3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is ZJQNDMKKHUKAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-24-13-3-2-4-14(8-13)25(22,23)21-12-5-6-15-11(7-12)9-18-17-16(15)10-19-20-17/h2-4,8-10,12,21H,5-7H2,1H3,(H,18,19,20).
What are the key properties of 3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide?
3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 59490547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).