methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate

C20H22N2O5S — CID 47080063

IUPACmethyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1
InChIInChI=1S/C20H22N2O5S/c1-27-19(23)11-8-14-6-9-17(10-7-14)28(25,26)22-13-16-5-3-2-4-15(16)12-18(22)20(21)24/h2-7,9-10,18H,8,11-13H2,1H3,(H2,21,24)/t18-/m0/s1
InChIKeyFKGWJQXPHBQTMM-SFHVURJKSA-N
MW402.47 g/mol
LogP1.39
Rot. Bonds6

About methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate

methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate (PubChem CID 47080063) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate
PubChem CID47080063
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1
InChIInChI=1S/C20H22N2O5S/c1-27-19(23)11-8-14-6-9-17(10-7-14)28(25,26)22-13-16-5-3-2-4-15(16)12-18(22)20(21)24/h2-7,9-10,18H,8,11-13H2,1H3,(H2,21,24)/t18-/m0/s1
InChIKeyFKGWJQXPHBQTMM-SFHVURJKSA-N
XLogP1.39
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate with MolForge

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Related Compounds

methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate
CID 42888455
N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17486821
(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41013153
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1187292
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 49454428
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate (CID 47080063) is methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate is COC(=O)CCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1.
What is the InChIKey of methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate?
The InChIKey is FKGWJQXPHBQTMM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-27-19(23)11-8-14-6-9-17(10-7-14)28(25,26)22-13-16-5-3-2-4-15(16)12-18(22)20(21)24/h2-7,9-10,18H,8,11-13H2,1H3,(H2,21,24)/t18-/m0/s1.
What are the key properties of methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate?
methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate has a molecular weight of 402.47 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate is sourced from PubChem (CID 47080063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).