ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

C16H23N3O6S — CID 8777810

IUPACethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)CC1
InChIInChI=1S/C16H23N3O6S/c1-4-25-16(21)18-7-9-19(10-8-18)26(22,23)13-5-6-15(24-3)14(11-13)17-12(2)20/h5-6,11H,4,7-10H2,1-3H3,(H,17,20)
InChIKeyUMBVSWNUVXXTFG-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.12
Rot. Bonds5

About ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 8777810) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID8777810
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Nameethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)CC1
InChIInChI=1S/C16H23N3O6S/c1-4-25-16(21)18-7-9-19(10-8-18)26(22,23)13-5-6-15(24-3)14(11-13)17-12(2)20/h5-6,11H,4,7-10H2,1-3H3,(H,17,20)
InChIKeyUMBVSWNUVXXTFG-UHFFFAOYSA-N
XLogP1.12
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
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ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate
CID 9081700
N-[2-methoxy-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
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N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (CID 8777810) is ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)CC1.
What is the InChIKey of ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is UMBVSWNUVXXTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-4-25-16(21)18-7-9-19(10-8-18)26(22,23)13-5-6-15(24-3)14(11-13)17-12(2)20/h5-6,11H,4,7-10H2,1-3H3,(H,17,20).
What are the key properties of ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 8777810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).