[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C26H31ClN2O5S — CID 3475512

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)C1CCCCC1
InChIInChI=1S/C26H31ClN2O5S/c1-2-29(22-10-4-3-5-11-22)25(30)18-34-26(31)20-12-13-23(27)24(16-20)35(32,33)28-15-14-19-8-6-7-9-21(19)17-28/h6-9,12-13,16,22H,2-5,10-11,14-15,17-18H2,1H3
InChIKeyUZNSHRKDOKVDBK-UHFFFAOYSA-N
MW519.06 g/mol
LogP4.43
Rot. Bonds7

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 3475512) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID3475512
Molecular FormulaC26H31ClN2O5S
Molecular Weight519.06 g/mol
Exact Mass518.16
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)C1CCCCC1
InChIInChI=1S/C26H31ClN2O5S/c1-2-29(22-10-4-3-5-11-22)25(30)18-34-26(31)20-12-13-23(27)24(16-20)35(32,33)28-15-14-19-8-6-7-9-21(19)17-28/h6-9,12-13,16,22H,2-5,10-11,14-15,17-18H2,1H3
InChIKeyUZNSHRKDOKVDBK-UHFFFAOYSA-N
XLogP4.43
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.06
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23912249
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23903578
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605213
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3951592
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23931447
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513668
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 16533132
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 3475512) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is CCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is UZNSHRKDOKVDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c1-2-29(22-10-4-3-5-11-22)25(30)18-34-26(31)20-12-13-23(27)24(16-20)35(32,33)28-15-14-19-8-6-7-9-21(19)17-28/h6-9,12-13,16,22H,2-5,10-11,14-15,17-18H2,1H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 519.06 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 3475512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).