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

C18H19ClN2O5S — CID 71779333

IUPACmethyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2C1
InChIInChI=1S/C18H19ClN2O5S/c1-25-17-6-5-15(10-16(17)19)27(23,24)20-14-4-3-12-7-8-21(18(22)26-2)11-13(12)9-14/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyUKSHMMXMNDHQLX-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.27
Rot. Bonds4

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

methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71779333) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71779333
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Namemethyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2C1
InChIInChI=1S/C18H19ClN2O5S/c1-25-17-6-5-15(10-16(17)19)27(23,24)20-14-4-3-12-7-8-21(18(22)26-2)11-13(12)9-14/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyUKSHMMXMNDHQLX-UHFFFAOYSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide
CID 16944237
3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944144
methyl 7-[(4-methoxycarbonylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121035000
methyl 7-[(3-chloro-2-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779326
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943813
3-chloro-4-methoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 99967101
methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034958
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-chloro-4-methoxybenzenesulfonamide
CID 42448544
2-acetyl-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300869
N-(3-chloro-4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059198
3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide
CID 42448515

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71779333) is methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2C1.
What is the InChIKey of methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UKSHMMXMNDHQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-25-17-6-5-15(10-16(17)19)27(23,24)20-14-4-3-12-7-8-21(18(22)26-2)11-13(12)9-14/h3-6,9-10,20H,7-8,11H2,1-2H3.
What are the key properties of methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 410.88 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71779333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).