1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide

C22H23ClN2O2S2 — CID 16933401

IUPAC1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1Cl)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H23ClN2O2S2/c23-21-8-4-3-7-20(21)16-29(26,27)24-13-22(19-10-12-28-15-19)25-11-9-17-5-1-2-6-18(17)14-25/h1-8,10,12,15,22,24H,9,11,13-14,16H2
InChIKeyRGAFAGYSTXEWDX-UHFFFAOYSA-N
MW447.03 g/mol
LogP4.62
Rot. Bonds7

About 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide

1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide (PubChem CID 16933401) has the molecular formula C22H23ClN2O2S2 and a molecular weight of 447.03 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
PubChem CID16933401
Molecular FormulaC22H23ClN2O2S2
Molecular Weight447.03 g/mol
Exact Mass446.09
IUPAC Name1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1Cl)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H23ClN2O2S2/c23-21-8-4-3-7-20(21)16-29(26,27)24-13-22(19-10-12-28-15-19)25-11-9-17-5-1-2-6-18(17)14-25/h1-8,10,12,15,22,24H,9,11,13-14,16H2
InChIKeyRGAFAGYSTXEWDX-UHFFFAOYSA-N
XLogP4.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.03
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
CID 16933403
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide
CID 30607102
2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16933326
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide
CID 30607015
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide
CID 30607043
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide
CID 16933314
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide
CID 16933321
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-1-ylacetamide
CID 30605351
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide
CID 16933305
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 30607022
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide
CID 16931947
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 16933373

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide (CID 16933401) is 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide is O=S(=O)(Cc1ccccc1Cl)NCC(c1ccsc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide?
The InChIKey is RGAFAGYSTXEWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S2/c23-21-8-4-3-7-20(21)16-29(26,27)24-13-22(19-10-12-28-15-19)25-11-9-17-5-1-2-6-18(17)14-25/h1-8,10,12,15,22,24H,9,11,13-14,16H2.
What are the key properties of 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide?
1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide has a molecular weight of 447.03 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide is sourced from PubChem (CID 16933401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).