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

C18H19ClN2O4S — CID 71779327

IUPACmethyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2C1
InChIInChI=1S/C18H19ClN2O4S/c1-25-18(22)21-9-8-13-6-7-16(10-15(13)11-21)20-26(23,24)12-14-4-2-3-5-17(14)19/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyBULAUEIXYAXAOS-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.41
Rot. Bonds4

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

methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71779327) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71779327
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Namemethyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2C1
InChIInChI=1S/C18H19ClN2O4S/c1-25-18(22)21-9-8-13-6-7-16(10-15(13)11-21)20-26(23,24)12-14-4-2-3-5-17(14)19/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyBULAUEIXYAXAOS-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-chloro-N-(2-(ethylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-fluorobenzenesulfonamide
CID 16926544
Methyl 7-{[4-(trifluoromethyl)phenyl]methanesulfonamido}-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 71779342
1-(4-chlorophenyl)-N-(2-isobutyryl-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16943973
1-(4-chlorophenyl)-N-(2-(ethylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16926614
N-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-phenylethanesulfonamide
CID 16943745
4-chloro-N-(2-propionyl-1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 16943818
1-(2-chlorophenyl)-N-(2-propionyl-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16943877
1-(3-chlorophenyl)-N-(2-propionyl-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16943878
3-chloro-N-(2-isobutyryl-1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 16943897
N-(2-isobutyryl-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-phenylethanesulfonamide
CID 16943935
N-(2-isobutyryl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-phenylmethanesulfonamide
CID 16943964
N-(2-benzoyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2-chlorophenyl)methanesulfonamide
CID 16944329

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71779327) is methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2C1.
What is the InChIKey of methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BULAUEIXYAXAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-25-18(22)21-9-8-13-6-7-16(10-15(13)11-21)20-26(23,24)12-14-4-2-3-5-17(14)19/h2-7,10,20H,8-9,11-12H2,1H3.
What are the key properties of methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2-chlorophenyl)methylsulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71779327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).