4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

C18H19ClN2O3S — CID 16943818

IUPAC4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C18H19ClN2O3S/c1-2-18(22)21-10-9-13-3-6-16(11-14(13)12-21)20-25(23,24)17-7-4-15(19)5-8-17/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyKLOJGGUVPGDYDG-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.44
Rot. Bonds4

About 4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 16943818) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID16943818
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C18H19ClN2O3S/c1-2-18(22)21-10-9-13-3-6-16(11-14(13)12-21)20-25(23,24)17-7-4-15(19)5-8-17/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyKLOJGGUVPGDYDG-UHFFFAOYSA-N
XLogP3.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 16943818) is 4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is CCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of 4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is KLOJGGUVPGDYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-2-18(22)21-10-9-13-3-6-16(11-14(13)12-21)20-25(23,24)17-7-4-15(19)5-8-17/h3-8,11,20H,2,9-10,12H2,1H3.
What are the key properties of 4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 378.88 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 4-chloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 16943818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).