5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide

C21H22N2O4S3 — CID 16926187

IUPAC5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(C)s4)cc3C2)cc1
InChIInChI=1S/C21H22N2O4S3/c1-15-3-8-20(9-4-15)30(26,27)23-12-11-17-6-7-19(13-18(17)14-23)22-29(24,25)21-10-5-16(2)28-21/h3-10,13,22H,11-12,14H2,1-2H3
InChIKeyDEJNIODJGIAPJI-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.91
Rot. Bonds5

About 5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide

5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide (PubChem CID 16926187) has the molecular formula C21H22N2O4S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is 5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide
PubChem CID16926187
Molecular FormulaC21H22N2O4S3
Molecular Weight462.62 g/mol
Exact Mass462.07
IUPAC Name5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(C)s4)cc3C2)cc1
InChIInChI=1S/C21H22N2O4S3/c1-15-3-8-20(9-4-15)30(26,27)23-12-11-17-6-7-19(13-18(17)14-23)22-29(24,25)21-10-5-16(2)28-21/h3-10,13,22H,11-12,14H2,1-2H3
InChIKeyDEJNIODJGIAPJI-UHFFFAOYSA-N
XLogP3.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide
CID 16926296
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
CID 16926172
5-methyl-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide
CID 43990508
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanesulfonamide
CID 16926192
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16926228
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-methylthiophene-2-sulfonamide
CID 16944214
5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)thiophene-2-sulfonamide
CID 110729387
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
CID 16926329
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 16926307
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorobenzenesulfonamide
CID 16926448
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide
CID 16930140

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide (CID 16926187) is 5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(C)s4)cc3C2)cc1.
What is the InChIKey of 5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide?
The InChIKey is DEJNIODJGIAPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S3/c1-15-3-8-20(9-4-15)30(26,27)23-12-11-17-6-7-19(13-18(17)14-23)22-29(24,25)21-10-5-16(2)28-21/h3-10,13,22H,11-12,14H2,1-2H3.
What are the key properties of 5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide?
5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide has a molecular weight of 462.62 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 16926187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).