[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

C24H29ClN2O5S — CID 42984993

IUPAC[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccccc1C(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C24H29ClN2O5S/c1-16-7-6-12-27(14-16)33(30,31)22-13-19(10-11-21(22)25)24(29)32-15-23(28)26-18(3)20-9-5-4-8-17(20)2/h4-5,8-11,13,16,18H,6-7,12,14-15H2,1-3H3,(H,26,28)
InChIKeySEGFEPQKHHUCPS-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.10
Rot. Bonds7

About [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 42984993) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID42984993
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccccc1C(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C24H29ClN2O5S/c1-16-7-6-12-27(14-16)33(30,31)22-13-19(10-11-21(22)25)24(29)32-15-23(28)26-18(3)20-9-5-4-8-17(20)2/h4-5,8-11,13,16,18H,6-7,12,14-15H2,1-3H3,(H,26,28)
InChIKeySEGFEPQKHHUCPS-UHFFFAOYSA-N
XLogP4.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate 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-(tert-butylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504066
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 2609330
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 24530164
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513896
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16577398
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3887722
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16592158
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504076
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
[1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 42969411

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (CID 42984993) is [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccccc1C(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC(C)C2)c1.
What is the InChIKey of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is SEGFEPQKHHUCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-16-7-6-12-27(14-16)33(30,31)22-13-19(10-11-21(22)25)24(29)32-15-23(28)26-18(3)20-9-5-4-8-17(20)2/h4-5,8-11,13,16,18H,6-7,12,14-15H2,1-3H3,(H,26,28).
What are the key properties of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 493.03 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 42984993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).