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

C17H19FN2O4S2 — CID 110644342

IUPAC2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1C)CC2
InChIInChI=1S/C17H19FN2O4S2/c1-12-9-15(18)4-6-17(12)26(23,24)20-8-7-13-3-5-16(10-14(13)11-20)25(21,22)19-2/h3-6,9-10,19H,7-8,11H2,1-2H3
InChIKeyIPEGNUYMQJAYCX-UHFFFAOYSA-N
MW398.48 g/mol
LogP1.79
Rot. Bonds4

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

2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110644342) has the molecular formula C17H19FN2O4S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110644342
Molecular FormulaC17H19FN2O4S2
Molecular Weight398.48 g/mol
Exact Mass398.08
IUPAC Name2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1C)CC2
InChIInChI=1S/C17H19FN2O4S2/c1-12-9-15(18)4-6-17(12)26(23,24)20-8-7-13-3-5-16(10-14(13)11-20)25(21,22)19-2/h3-6,9-10,19H,7-8,11H2,1-2H3
InChIKeyIPEGNUYMQJAYCX-UHFFFAOYSA-N
XLogP1.79
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294139
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 16926307
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16926228
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-methylbenzenesulfonamide
CID 16926236
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
1-(3-fluorophenyl)sulfonyl-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 47784415
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110632546
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110644342) is 2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1C)CC2.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is IPEGNUYMQJAYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4S2/c1-12-9-15(18)4-6-17(12)26(23,24)20-8-7-13-3-5-16(10-14(13)11-20)25(21,22)19-2/h3-6,9-10,19H,7-8,11H2,1-2H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 398.48 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110644342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).