ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate

C17H25N3O6S — CID 22307359

IUPACethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNc2cccc(OC)c2S(C)(=O)=O)CC1
InChIInChI=1S/C17H25N3O6S/c1-4-26-17(22)20-10-8-19(9-11-20)15(21)12-18-13-6-5-7-14(25-2)16(13)27(3,23)24/h5-7,18H,4,8-12H2,1-3H3
InChIKeyUFNUFRUPXQRSNU-UHFFFAOYSA-N
MW399.47 g/mol
LogP0.81
Rot. Bonds6

About ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 22307359) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
PubChem CID22307359
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Nameethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNc2cccc(OC)c2S(C)(=O)=O)CC1
InChIInChI=1S/C17H25N3O6S/c1-4-26-17(22)20-10-8-19(9-11-20)15(21)12-18-13-6-5-7-14(25-2)16(13)27(3,23)24/h5-7,18H,4,8-12H2,1-3H3
InChIKeyUFNUFRUPXQRSNU-UHFFFAOYSA-N
XLogP0.81
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-(2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003881
ethyl 4-[2-(3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003882
ethyl 4-[2-[(2,6-dimethoxybenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 110285411
ethyl 4-[2-(2-fluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003873
1-(4-acetylpiperazin-1-yl)-2-(2-methoxyanilino)ethanone
CID 108996173
ethyl 4-[2-(quinolin-8-ylamino)acetyl]piperazine-1-carboxylate
CID 109003913
ethyl 4-[2-(3-acetamidoanilino)acetyl]piperazine-1-carboxylate
CID 109003894
ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003914
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
2-(2-ethoxyanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004159
ethyl 4-[2-[2-(2-methoxyphenyl)ethylamino]acetyl]piperazine-1-carboxylate
CID 109000609
1-(4-aminopiperidin-1-yl)-2-(2-methoxyanilino)ethanone
CID 119373605

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (CID 22307359) is ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNc2cccc(OC)c2S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is UFNUFRUPXQRSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-4-26-17(22)20-10-8-19(9-11-20)15(21)12-18-13-6-5-7-14(25-2)16(13)27(3,23)24/h5-7,18H,4,8-12H2,1-3H3.
What are the key properties of ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 22307359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).