2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide

C18H18ClFN2O3S — CID 16930871

IUPAC2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide
SMILESCCS(=O)(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C18H18ClFN2O3S/c1-2-26(24,25)22-9-8-12-6-7-14(10-13(12)11-22)21-18(23)17-15(19)4-3-5-16(17)20/h3-7,10H,2,8-9,11H2,1H3,(H,21,23)
InChIKeyBHDDVTZMENRDME-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.44
Rot. Bonds4

About 2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide

2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide (PubChem CID 16930871) has the molecular formula C18H18ClFN2O3S and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide
PubChem CID16930871
Molecular FormulaC18H18ClFN2O3S
Molecular Weight396.87 g/mol
Exact Mass396.07
IUPAC Name2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide
SMILESCCS(=O)(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C18H18ClFN2O3S/c1-2-26(24,25)22-9-8-12-6-7-14(10-13(12)11-22)21-18(23)17-15(19)4-3-5-16(17)20/h3-7,10H,2,8-9,11H2,1H3,(H,21,23)
InChIKeyBHDDVTZMENRDME-UHFFFAOYSA-N
XLogP3.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide (CID 16930871) is 2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide is CCS(=O)(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1.
What is the InChIKey of 2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide?
The InChIKey is BHDDVTZMENRDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3S/c1-2-26(24,25)22-9-8-12-6-7-14(10-13(12)11-22)21-18(23)17-15(19)4-3-5-16(17)20/h3-7,10H,2,8-9,11H2,1H3,(H,21,23).
What are the key properties of 2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide?
2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide has a molecular weight of 396.87 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluorobenzamide is sourced from PubChem (CID 16930871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).