[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate

C23H28N2O5S — CID 4265930

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-18(19-9-5-4-6-10-19)24-22(26)17-30-23(27)20-11-13-21(14-12-20)31(28,29)25-15-7-2-3-8-16-25/h4-6,9-14,18H,2-3,7-8,15-17H2,1H3,(H,24,26)
InChIKeyRIIKOCMSEYFTBO-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.29
Rot. Bonds7

About [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 4265930) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID4265930
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-18(19-9-5-4-6-10-19)24-22(26)17-30-23(27)20-11-13-21(14-12-20)31(28,29)25-15-7-2-3-8-16-25/h4-6,9-14,18H,2-3,7-8,15-17H2,1H3,(H,24,26)
InChIKeyRIIKOCMSEYFTBO-UHFFFAOYSA-N
XLogP3.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
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[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
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[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
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[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
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[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
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[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
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[2-oxo-2-(pentan-3-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
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[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317
N-[(1S)-1-phenylethyl]-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 4265930) is [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate is CC(NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is RIIKOCMSEYFTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-18(19-9-5-4-6-10-19)24-22(26)17-30-23(27)20-11-13-21(14-12-20)31(28,29)25-15-7-2-3-8-16-25/h4-6,9-14,18H,2-3,7-8,15-17H2,1H3,(H,24,26).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4265930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).