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

C19H21ClN2O3S — CID 16943897

IUPAC3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C19H21ClN2O3S/c1-13(2)19(23)22-9-8-14-6-7-17(10-15(14)12-22)21-26(24,25)18-5-3-4-16(20)11-18/h3-7,10-11,13,21H,8-9,12H2,1-2H3
InChIKeyIOJWREYSOYDGPW-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.68
Rot. Bonds4

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

3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (PubChem CID 16943897) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
PubChem CID16943897
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C19H21ClN2O3S/c1-13(2)19(23)22-9-8-14-6-7-17(10-15(14)12-22)21-26(24,25)18-5-3-4-16(20)11-18/h3-7,10-11,13,21H,8-9,12H2,1-2H3
InChIKeyIOJWREYSOYDGPW-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (CID 16943897) is 3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is CC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2C1.
What is the InChIKey of 3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The InChIKey is IOJWREYSOYDGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-13(2)19(23)22-9-8-14-6-7-17(10-15(14)12-22)21-26(24,25)18-5-3-4-16(20)11-18/h3-7,10-11,13,21H,8-9,12H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide has a molecular weight of 392.91 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 16943897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).