2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C19H20ClFN2O3S — CID 16931006

IUPAC2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C19H20ClFN2O3S/c1-2-10-27(25,26)23-9-8-13-6-7-15(11-14(13)12-23)22-19(24)18-16(20)4-3-5-17(18)21/h3-7,11H,2,8-10,12H2,1H3,(H,22,24)
InChIKeyWEWCINDQFZOAQC-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.83
Rot. Bonds5

About 2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16931006) has the molecular formula C19H20ClFN2O3S and a molecular weight of 410.90 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16931006
Molecular FormulaC19H20ClFN2O3S
Molecular Weight410.90 g/mol
Exact Mass410.09
IUPAC Name2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C19H20ClFN2O3S/c1-2-10-27(25,26)23-9-8-13-6-7-15(11-14(13)12-23)22-19(24)18-16(20)4-3-5-17(18)21/h3-7,11H,2,8-10,12H2,1H3,(H,22,24)
InChIKeyWEWCINDQFZOAQC-UHFFFAOYSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931007
3,4-difluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931046
5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930984
2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943105
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926634
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931041
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide
CID 16930983
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
CID 16930884
2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16931008
4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931010

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16931006) is 2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1.
What is the InChIKey of 2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is WEWCINDQFZOAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3S/c1-2-10-27(25,26)23-9-8-13-6-7-15(11-14(13)12-23)22-19(24)18-16(20)4-3-5-17(18)21/h3-7,11H,2,8-10,12H2,1H3,(H,22,24).
What are the key properties of 2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 410.90 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16931006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).