[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C22H27NO5S — CID 7168592

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H27NO5S/c1-17(2)23(15-19-7-5-4-6-8-19)21(24)16-28-22(25)13-14-29(26,27)20-11-9-18(3)10-12-20/h4-12,17H,13-16H2,1-3H3
InChIKeyREZKWCLKBPBEDW-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.14
Rot. Bonds9

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168592) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168592
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H27NO5S/c1-17(2)23(15-19-7-5-4-6-8-19)21(24)16-28-22(25)13-14-29(26,27)20-11-9-18(3)10-12-20/h4-12,17H,13-16H2,1-3H3
InChIKeyREZKWCLKBPBEDW-UHFFFAOYSA-N
XLogP3.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4783453
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495895
[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495898
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496039
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 24979100
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24982898
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161527
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161535
[2-(Benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 4788393
4-{2-[(4-Methylphenyl)sulfonyl]-1-phenylethyl}morpholine
CID 2941295
[2-[Benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2346832

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168592) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is REZKWCLKBPBEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-17(2)23(15-19-7-5-4-6-8-19)21(24)16-28-22(25)13-14-29(26,27)20-11-9-18(3)10-12-20/h4-12,17H,13-16H2,1-3H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 417.53 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).