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

C18H21ClN2O5S2 — CID 16926597

IUPAC5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C1
InChIInChI=1S/C18H21ClN2O5S2/c1-3-27(22,23)21-9-8-13-4-6-16(10-14(13)12-21)20-28(24,25)18-11-15(19)5-7-17(18)26-2/h4-7,10-11,20H,3,8-9,12H2,1-2H3
InChIKeyWOIXMBFTTIMSID-UHFFFAOYSA-N
MW444.96 g/mol
LogP2.86
Rot. Bonds6

About 5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide

5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide (PubChem CID 16926597) has the molecular formula C18H21ClN2O5S2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide
PubChem CID16926597
Molecular FormulaC18H21ClN2O5S2
Molecular Weight444.96 g/mol
Exact Mass444.06
IUPAC Name5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C1
InChIInChI=1S/C18H21ClN2O5S2/c1-3-27(22,23)21-9-8-13-4-6-16(10-14(13)12-21)20-28(24,25)18-11-15(19)5-7-17(18)26-2/h4-7,10-11,20H,3,8-9,12H2,1-2H3
InChIKeyWOIXMBFTTIMSID-UHFFFAOYSA-N
XLogP2.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide (CID 16926597) is 5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide is CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C1.
What is the InChIKey of 5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide?
The InChIKey is WOIXMBFTTIMSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S2/c1-3-27(22,23)21-9-8-13-4-6-16(10-14(13)12-21)20-28(24,25)18-11-15(19)5-7-17(18)26-2/h4-7,10-11,20H,3,8-9,12H2,1-2H3.
What are the key properties of 5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide?
5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide has a molecular weight of 444.96 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 16926597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).