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

C19H21ClN2O3S — CID 37496622

IUPAC4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCCN2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-26(24,25)18-12-15(6-7-17(18)20)19(23)21-9-11-22-10-8-14-4-2-3-5-16(14)13-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)
InChIKeyVSECUQGBRAYKRR-UHFFFAOYSA-N
MW392.91 g/mol
LogP2.53
Rot. Bonds5

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

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide (PubChem CID 37496622) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide
PubChem CID37496622
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCCN2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-26(24,25)18-12-15(6-7-17(18)20)19(23)21-9-11-22-10-8-14-4-2-3-5-16(14)13-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)
InChIKeyVSECUQGBRAYKRR-UHFFFAOYSA-N
XLogP2.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide (CID 37496622) is 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)NCCN2CCc3ccccc3C2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide?
The InChIKey is VSECUQGBRAYKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-26(24,25)18-12-15(6-7-17(18)20)19(23)21-9-11-22-10-8-14-4-2-3-5-16(14)13-22/h2-7,12H,8-11,13H2,1H3,(H,21,23).
What are the key properties of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide?
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide has a molecular weight of 392.91 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 37496622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).