4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

C17H18N2O4S — CID 122189302

IUPAC4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESCOc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C17H18N2O4S/c1-23-15-5-2-14-11-19(9-8-13(14)10-15)17(20)12-3-6-16(7-4-12)24(18,21)22/h2-7,10H,8-9,11H2,1H3,(H2,18,21,22)
InChIKeyWGTNOJQCRQOJEO-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.54
Rot. Bonds3

About 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (PubChem CID 122189302) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
PubChem CID122189302
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESCOc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C17H18N2O4S/c1-23-15-5-2-14-11-19(9-8-13(14)10-15)17(20)12-3-6-16(7-4-12)24(18,21)22/h2-7,10H,8-9,11H2,1H3,(H2,18,21,22)
InChIKeyWGTNOJQCRQOJEO-UHFFFAOYSA-N
XLogP1.54
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The IUPAC name of 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (CID 122189302) is 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2.
What is the InChIKey of 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The InChIKey is WGTNOJQCRQOJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-23-15-5-2-14-11-19(9-8-13(14)10-15)17(20)12-3-6-16(7-4-12)24(18,21)22/h2-7,10H,8-9,11H2,1H3,(H2,18,21,22).
What are the key properties of 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is sourced from PubChem (CID 122189302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).