N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide

C23H24N2O5S2 — CID 16926329

IUPACN-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4cccc(C)c4)cc3C2)cc1
InChIInChI=1S/C23H24N2O5S2/c1-17-4-3-5-23(14-17)31(26,27)24-20-7-6-18-12-13-25(16-19(18)15-20)32(28,29)22-10-8-21(30-2)9-11-22/h3-11,14-15,24H,12-13,16H2,1-2H3
InChIKeyOPQHSOHOAQYXBW-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.55
Rot. Bonds6

About N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide

N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide (PubChem CID 16926329) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
PubChem CID16926329
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC NameN-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4cccc(C)c4)cc3C2)cc1
InChIInChI=1S/C23H24N2O5S2/c1-17-4-3-5-23(14-17)31(26,27)24-20-7-6-18-12-13-25(16-19(18)15-20)32(28,29)22-10-8-21(30-2)9-11-22/h3-11,14-15,24H,12-13,16H2,1-2H3
InChIKeyOPQHSOHOAQYXBW-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-methylbenzenesulfonamide
CID 16926236
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzamide
CID 16930459
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
CID 16926172
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930454
2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930520
2-(3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930551
5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide
CID 16926187
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16926228
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926060
4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926119

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide (CID 16926329) is N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4cccc(C)c4)cc3C2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide?
The InChIKey is OPQHSOHOAQYXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-17-4-3-5-23(14-17)31(26,27)24-20-7-6-18-12-13-25(16-19(18)15-20)32(28,29)22-10-8-21(30-2)9-11-22/h3-11,14-15,24H,12-13,16H2,1-2H3.
What are the key properties of N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide?
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide has a molecular weight of 472.59 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 16926329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).