[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C22H27N3O5S — CID 5028082

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-18-8-10-20(11-9-18)31(28,29)23(2)16-22(27)30-17-21(26)25-14-12-24(13-15-25)19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyUEOVVWZCOBTMJZ-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.51
Rot. Bonds7

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 5028082) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID5028082
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-18-8-10-20(11-9-18)31(28,29)23(2)16-22(27)30-17-21(26)25-14-12-24(13-15-25)19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyUEOVVWZCOBTMJZ-UHFFFAOYSA-N
XLogP1.51
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl N-(3-methylphenyl)-N-(phenylsulfonyl)glycinate
CID 875707
4-methyl-N-(2-morpholinophenyl)benzenesulfonamide
CID 2813423
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3882778
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4574211
N,N-Diethyl-2-[(4-ethyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 10475401
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methoxyethyl)-1-phenylmethanesulfonamide
CID 89659414
ethyl 4-{N-(phenylsulfonyl)-N-[3-(trifluoromethyl)phenyl]glycyl}piperazine-1-carboxylate
CID 986888
4-methyl-N-(4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1122678
ethyl 4-[N-(3-methylphenyl)-N-(phenylsulfonyl)glycyl]piperazine-1-carboxylate
CID 1143256
ethyl 4-[N-(3,4-dimethylphenyl)-N-(phenylsulfonyl)glycyl]piperazine-1-carboxylate
CID 1148700
N-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-4-methyl-benzenesulfonamide
CID 1316232
2-{Benzyl-[4-(morpholine-4-sulfonyl)-benzenesulfonyl]-amino}-N-phenyl-acetamide
CID 1435689

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 5028082) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is UEOVVWZCOBTMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-18-8-10-20(11-9-18)31(28,29)23(2)16-22(27)30-17-21(26)25-14-12-24(13-15-25)19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 445.54 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 5028082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).