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

C23H27ClN2O4S — CID 1254813

IUPAC3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide
SMILESO=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C23H27ClN2O4S/c24-21-14-20(31(28,29)25-19-8-2-1-3-9-19)10-11-22(21)30-16-23(27)26-13-12-17-6-4-5-7-18(17)15-26/h4-7,10-11,14,19,25H,1-3,8-9,12-13,15-16H2
InChIKeyJLIIPVSHIWQHBX-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.91
Rot. Bonds6

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

3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide (PubChem CID 1254813) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide
PubChem CID1254813
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Name3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide
SMILESO=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C23H27ClN2O4S/c24-21-14-20(31(28,29)25-19-8-2-1-3-9-19)10-11-22(21)30-16-23(27)26-13-12-17-6-4-5-7-18(17)15-26/h4-7,10-11,14,19,25H,1-3,8-9,12-13,15-16H2
InChIKeyJLIIPVSHIWQHBX-UHFFFAOYSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide
CID 1093381
3-chloro-N-cyclohexyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
CID 3934161
2-[2-chloro-4-(cyclohexylsulfamoyl)phenoxy]acetate
CID 6957749
N-cyclopentyl-1-[2-(2,4-dichlorophenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 19164445
2-[2-chloro-4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]-N-cyclohexylacetamide
CID 6491405
2-[2-chloro-4-(cyclohexylsulfamoyl)phenoxy]-N-(2-methylsulfanylphenyl)acetamide
CID 1008134
2-[2-chloro-4-(cyclohexylsulfamoyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1008131
2-[2-chloro-4-(cyclopentylsulfamoyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875153
3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 45373966
2-[2-chloro-4-(cyclohexylsulfamoyl)phenoxy]-N-(3-fluorophenyl)acetamide
CID 1264165
4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-chloro-N-cyclopentylbenzenesulfonamide
CID 133239031
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 25250347

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide?
The IUPAC name of 3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide (CID 1254813) is 3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide is O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of 3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide?
The InChIKey is JLIIPVSHIWQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c24-21-14-20(31(28,29)25-19-8-2-1-3-9-19)10-11-22(21)30-16-23(27)26-13-12-17-6-4-5-7-18(17)15-26/h4-7,10-11,14,19,25H,1-3,8-9,12-13,15-16H2.
What are the key properties of 3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide?
3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide has a molecular weight of 463.00 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzenesulfonamide is sourced from PubChem (CID 1254813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).