methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C18H18FNO4S — CID 42942224

IUPACmethyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C18H18FNO4S/c1-12-9-15(19)7-8-17(12)25(22,23)20-11-14-6-4-3-5-13(14)10-16(20)18(21)24-2/h3-9,16H,10-11H2,1-2H3
InChIKeyIHGRRCKLQNQWGC-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.42
Rot. Bonds3

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

methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 42942224) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID42942224
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Namemethyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C18H18FNO4S/c1-12-9-15(19)7-8-17(12)25(22,23)20-11-14-6-4-3-5-13(14)10-16(20)18(21)24-2/h3-9,16H,10-11H2,1-2H3
InChIKeyIHGRRCKLQNQWGC-UHFFFAOYSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39626541
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101406468
2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305546
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
(1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42899220
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3406104

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 42942224) is methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is IHGRRCKLQNQWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-12-9-15(19)7-8-17(12)25(22,23)20-11-14-6-4-3-5-13(14)10-16(20)18(21)24-2/h3-9,16H,10-11H2,1-2H3.
What are the key properties of methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 42942224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).