2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C16H18N2O4S2 — CID 110294148

IUPAC2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cccc(S(=O)(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)c1
InChIInChI=1S/C16H18N2O4S2/c1-12-3-2-4-16(9-12)24(21,22)18-8-7-13-5-6-15(23(17,19)20)10-14(13)11-18/h2-6,9-10H,7-8,11H2,1H3,(H2,17,19,20)
InChIKeyMVFNVXCVSYKCQU-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.39
Rot. Bonds3

About 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110294148) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110294148
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cccc(S(=O)(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)c1
InChIInChI=1S/C16H18N2O4S2/c1-12-3-2-4-16(9-12)24(21,22)18-8-7-13-5-6-15(23(17,19)20)10-14(13)11-18/h2-6,9-10H,7-8,11H2,1H3,(H2,17,19,20)
InChIKeyMVFNVXCVSYKCQU-UHFFFAOYSA-N
XLogP1.39
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110294126
2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110632546
2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294139
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019131
2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294152
5-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 47138851
7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919
3-methylbenzenesulfonamide
CID 69347063
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
CID 16926329
4-cyclopropylidene-1-(3-methylphenyl)sulfonylpiperidine
CID 121187182
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110294148) is 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1cccc(S(=O)(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is MVFNVXCVSYKCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-12-3-2-4-16(9-12)24(21,22)18-8-7-13-5-6-15(23(17,19)20)10-14(13)11-18/h2-6,9-10H,7-8,11H2,1H3,(H2,17,19,20).
What are the key properties of 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 366.46 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110294148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).