4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide

C16H18N2O3S — CID 57412507

IUPAC4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide
SMILESCOc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H18N2O3S/c1-21-13-4-7-15-12(10-13)8-9-18-16(15)11-2-5-14(6-3-11)22(17,19)20/h2-7,10,16,18H,8-9H2,1H3,(H2,17,19,20)
InChIKeyAWTVGRZDCSRRQL-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.58
Rot. Bonds3

About 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide

4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide (PubChem CID 57412507) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide
PubChem CID57412507
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide
SMILESCOc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H18N2O3S/c1-21-13-4-7-15-12(10-13)8-9-18-16(15)11-2-5-14(6-3-11)22(17,19)20/h2-7,10,16,18H,8-9H2,1H3,(H2,17,19,20)
InChIKeyAWTVGRZDCSRRQL-UHFFFAOYSA-N
XLogP1.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide?
The IUPAC name of 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide (CID 57412507) is 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide is COc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide?
The InChIKey is AWTVGRZDCSRRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-13-4-7-15-12(10-13)8-9-18-16(15)11-2-5-14(6-3-11)22(17,19)20/h2-7,10,16,18H,8-9H2,1H3,(H2,17,19,20).
What are the key properties of 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide?
4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzenesulfonamide is sourced from PubChem (CID 57412507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).