4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide

C18H19ClN2O3S — CID 2957018

IUPAC4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H19ClN2O3S/c1-13(20-25(23,24)17-8-6-16(19)7-9-17)18(22)21-11-10-14-4-2-3-5-15(14)12-21/h2-9,13,20H,10-12H2,1H3
InChIKeyAHKQYLPZQYLCCC-UHFFFAOYSA-N
MW378.88 g/mol
LogP2.59
Rot. Bonds4

About 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide

4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 2957018) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID2957018
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H19ClN2O3S/c1-13(20-25(23,24)17-8-6-16(19)7-9-17)18(22)21-11-10-14-4-2-3-5-15(14)12-21/h2-9,13,20H,10-12H2,1H3
InChIKeyAHKQYLPZQYLCCC-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide (CID 2957018) is 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is AHKQYLPZQYLCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-13(20-25(23,24)17-8-6-16(19)7-9-17)18(22)21-11-10-14-4-2-3-5-15(14)12-21/h2-9,13,20H,10-12H2,1H3.
What are the key properties of 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide?
4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 378.88 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 2957018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).