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

C18H18N2O5S — CID 42888455

IUPACmethyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(N)=O)cc1
InChIInChI=1S/C18H18N2O5S/c1-25-18(22)12-6-8-15(9-7-12)26(23,24)20-11-14-5-3-2-4-13(14)10-16(20)17(19)21/h2-9,16H,10-11H2,1H3,(H2,19,21)
InChIKeyOWHHBLARSFLXLG-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.07
Rot. Bonds4

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

methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate (PubChem CID 42888455) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate
PubChem CID42888455
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namemethyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(N)=O)cc1
InChIInChI=1S/C18H18N2O5S/c1-25-18(22)12-6-8-15(9-7-12)26(23,24)20-11-14-5-3-2-4-13(14)10-16(20)17(19)21/h2-9,16H,10-11H2,1H3,(H2,19,21)
InChIKeyOWHHBLARSFLXLG-UHFFFAOYSA-N
XLogP1.07
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate
CID 47080063
(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41013153
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
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
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47081758
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate?
The IUPAC name of methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate (CID 42888455) is methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate?
The canonical SMILES for methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(N)=O)cc1.
What is the InChIKey of methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate?
The InChIKey is OWHHBLARSFLXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-25-18(22)12-6-8-15(9-7-12)26(23,24)20-11-14-5-3-2-4-13(14)10-16(20)17(19)21/h2-9,16H,10-11H2,1H3,(H2,19,21).
What are the key properties of methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate?
methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate has a molecular weight of 374.42 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate is sourced from PubChem (CID 42888455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).