methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H16F2N2O4S — CID 121034958

IUPACmethyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2C1
InChIInChI=1S/C17H16F2N2O4S/c1-25-17(22)21-7-6-11-2-4-14(8-12(11)10-21)20-26(23,24)16-5-3-13(18)9-15(16)19/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeyYQBCFQDGBBHQPY-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.89
Rot. Bonds3

About methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121034958) has the molecular formula C17H16F2N2O4S and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121034958
Molecular FormulaC17H16F2N2O4S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Namemethyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2C1
InChIInChI=1S/C17H16F2N2O4S/c1-25-17(22)21-7-6-11-2-4-14(8-12(11)10-21)20-26(23,24)16-5-3-13(18)9-15(16)19/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeyYQBCFQDGBBHQPY-UHFFFAOYSA-N
XLogP2.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

2,4-difluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944116
methyl 7-[(3-chloro-2-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779326
methyl 7-[(4-methoxycarbonylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121035000
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16944272
methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779333
5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide
CID 16944032
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
CID 16943714
2,4-dimethoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943836
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
N-[5-[(2,4-difluorophenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 134017686

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121034958) is methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2C1.
What is the InChIKey of methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YQBCFQDGBBHQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4S/c1-25-17(22)21-7-6-11-2-4-14(8-12(11)10-21)20-26(23,24)16-5-3-13(18)9-15(16)19/h2-5,8-9,20H,6-7,10H2,1H3.
What are the key properties of methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121034958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).