[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate

C18H26N2O6S — CID 9015169

IUPAC[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C18H26N2O6S/c1-3-18(22)26-13-17(21)19-15-12-14(8-9-16(15)25-2)27(23,24)20-10-6-4-5-7-11-20/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,19,21)
InChIKeyFXFBEENWJGWLFL-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.15
Rot. Bonds7

About [2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate

[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate (PubChem CID 9015169) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
PubChem CID9015169
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C18H26N2O6S/c1-3-18(22)26-13-17(21)19-15-12-14(8-9-16(15)25-2)27(23,24)20-10-6-4-5-7-11-20/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,19,21)
InChIKeyFXFBEENWJGWLFL-UHFFFAOYSA-N
XLogP2.15
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
trans-[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777147
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
2-(2-methoxyphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92673181
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16502994
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 24686157
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)propanamide
CID 763228
2-(2-fluorophenoxy)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 7733293
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-methoxyphenyl)acetamide
CID 4787017

Frequently Asked Questions

What is the IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate?
The IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate (CID 9015169) is [2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.
What is the InChIKey of [2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate?
The InChIKey is FXFBEENWJGWLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-3-18(22)26-13-17(21)19-15-12-14(8-9-16(15)25-2)27(23,24)20-10-6-4-5-7-11-20/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,19,21).
What are the key properties of [2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate?
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate has a molecular weight of 398.48 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate is sourced from PubChem (CID 9015169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).