methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate

C19H20N2O5S — CID 110300877

IUPACmethyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CN(C(C)=O)CC3)c1
InChIInChI=1S/C19H20N2O5S/c1-13(22)21-9-8-14-6-7-18(11-16(14)12-21)27(24,25)20-17-5-3-4-15(10-17)19(23)26-2/h3-7,10-11,20H,8-9,12H2,1-2H3
InChIKeyUXJZGEOMGWHVKM-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.18
Rot. Bonds4

About methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate

methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate (PubChem CID 110300877) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate
PubChem CID110300877
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CN(C(C)=O)CC3)c1
InChIInChI=1S/C19H20N2O5S/c1-13(22)21-9-8-14-6-7-18(11-16(14)12-21)27(24,25)20-17-5-3-4-15(10-17)19(23)26-2/h3-7,10-11,20H,8-9,12H2,1-2H3
InChIKeyUXJZGEOMGWHVKM-UHFFFAOYSA-N
XLogP2.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]phenyl]acetamide
CID 110300875
2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300841
methyl 7-[(4-methoxycarbonylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121035000
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzenesulfonamide
CID 16943705
2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300879
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753
2-acetyl-N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300854
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16943725
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate (CID 110300877) is methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CN(C(C)=O)CC3)c1.
What is the InChIKey of methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate?
The InChIKey is UXJZGEOMGWHVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13(22)21-9-8-14-6-7-18(11-16(14)12-21)27(24,25)20-17-5-3-4-15(10-17)19(23)26-2/h3-7,10-11,20H,8-9,12H2,1-2H3.
What are the key properties of methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate?
methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate has a molecular weight of 388.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate is sourced from PubChem (CID 110300877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).