2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide

C19H21ClN2O3S — CID 78852432

IUPAC2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C19H21ClN2O3S/c1-26(24,25)16-6-7-18(20)17(12-16)19(23)21-9-11-22-10-8-14-4-2-3-5-15(14)13-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)
InChIKeyVYGOBSNWRRGGRQ-UHFFFAOYSA-N
MW392.91 g/mol
LogP2.53
Rot. Bonds5

About 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide

2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide (PubChem CID 78852432) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide
PubChem CID78852432
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C19H21ClN2O3S/c1-26(24,25)16-6-7-18(20)17(12-16)19(23)21-9-11-22-10-8-14-4-2-3-5-15(14)13-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)
InChIKeyVYGOBSNWRRGGRQ-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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Related Compounds

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide
CID 37496622
4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 37495208
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 46387509
2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 51113341
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride
CID 119946558
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
N-[2-(azepan-1-yl)ethyl]-2-chloro-5-(diethylsulfamoyl)benzamide
CID 46387530
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide
CID 32577044

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide (CID 78852432) is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(Cl)c(C(=O)NCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide?
The InChIKey is VYGOBSNWRRGGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-26(24,25)16-6-7-18(20)17(12-16)19(23)21-9-11-22-10-8-14-4-2-3-5-15(14)13-22/h2-7,12H,8-11,13H2,1H3,(H,21,23).
What are the key properties of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide?
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-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 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 78852432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).