[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate

C18H26N2O5S — CID 2545037

IUPAC[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H26N2O5S/c1-2-10-19-17(21)14-25-18(22)15-8-7-9-16(13-15)26(23,24)20-11-5-3-4-6-12-20/h7-9,13H,2-6,10-12,14H2,1H3,(H,19,21)
InChIKeyPDEMQMYPMUCOIF-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.93
Rot. Bonds7

About [2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate

[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2545037) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2545037
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H26N2O5S/c1-2-10-19-17(21)14-25-18(22)15-8-7-9-16(13-15)26(23,24)20-11-5-3-4-6-12-20/h7-9,13H,2-6,10-12,14H2,1H3,(H,19,21)
InChIKeyPDEMQMYPMUCOIF-UHFFFAOYSA-N
XLogP1.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081458
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-oxo-2-(propylamino)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699376
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081447
[2-oxo-2-(propylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829690
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 9338707

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 2545037) is [2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate is CCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is PDEMQMYPMUCOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-2-10-19-17(21)14-25-18(22)15-8-7-9-16(13-15)26(23,24)20-11-5-3-4-6-12-20/h7-9,13H,2-6,10-12,14H2,1H3,(H,19,21).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate?
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 382.48 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2545037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).