4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

C18H22N2O5S2 — CID 16926119

IUPAC4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(C)(=O)=O)CC3)c(C)c1
InChIInChI=1S/C18H22N2O5S2/c1-13-10-17(25-2)6-7-18(13)27(23,24)19-16-5-4-14-8-9-20(26(3,21)22)12-15(14)11-16/h4-7,10-11,19H,8-9,12H2,1-3H3
InChIKeyRBDXYGXPAKSNCD-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.12
Rot. Bonds5

About 4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 16926119) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID16926119
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(C)(=O)=O)CC3)c(C)c1
InChIInChI=1S/C18H22N2O5S2/c1-13-10-17(25-2)6-7-18(13)27(23,24)19-16-5-4-14-8-9-20(26(3,21)22)12-15(14)11-16/h4-7,10-11,19H,8-9,12H2,1-3H3
InChIKeyRBDXYGXPAKSNCD-UHFFFAOYSA-N
XLogP2.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 16926119) is 4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(C)(=O)=O)CC3)c(C)c1.
What is the InChIKey of 4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is RBDXYGXPAKSNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-13-10-17(25-2)6-7-18(13)27(23,24)19-16-5-4-14-8-9-20(26(3,21)22)12-15(14)11-16/h4-7,10-11,19H,8-9,12H2,1-3H3.
What are the key properties of 4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 410.52 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 16926119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).