methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate

C14H20N2O4S — CID 16931048

IUPACmethyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)OC)cc2C1
InChIInChI=1S/C14H20N2O4S/c1-3-8-21(18,19)16-7-6-11-4-5-13(9-12(11)10-16)15-14(17)20-2/h4-5,9H,3,6-8,10H2,1-2H3,(H,15,17)
InChIKeyYPZWLKPZXWUGPN-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.96
Rot. Bonds4

About methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate

methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate (PubChem CID 16931048) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
PubChem CID16931048
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)OC)cc2C1
InChIInChI=1S/C14H20N2O4S/c1-3-8-21(18,19)16-7-6-11-4-5-13(9-12(11)10-16)15-14(17)20-2/h4-5,9H,3,6-8,10H2,1-2H3,(H,15,17)
InChIKeyYPZWLKPZXWUGPN-UHFFFAOYSA-N
XLogP1.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide
CID 16930983
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931041
2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16931008
3,4-difluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931046
3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931007
methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate
CID 71796561
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930984
4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931010
2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931006
3,4-dimethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926631

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate?
The IUPAC name of methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate (CID 16931048) is methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate.
What is the SMILES notation for methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate?
The canonical SMILES for methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate is CCCS(=O)(=O)N1CCc2ccc(NC(=O)OC)cc2C1.
What is the InChIKey of methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate?
The InChIKey is YPZWLKPZXWUGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-8-21(18,19)16-7-6-11-4-5-13(9-12(11)10-16)15-14(17)20-2/h4-5,9H,3,6-8,10H2,1-2H3,(H,15,17).
What are the key properties of methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate?
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate has a molecular weight of 312.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate is sourced from PubChem (CID 16931048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).