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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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide
CID 78852432
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
CID 37495319
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
CID 58958058
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 37495208
4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide
CID 32969715
N-(2-benzamidoethyl)-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 38202745
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 99969256
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031

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).