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

C23H26N2O6S — CID 4782972

IUPAC[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NC(=O)Cc1ccccc1
InChIInChI=1S/C23H26N2O6S/c26-21(15-18-9-4-3-5-10-18)24-22(27)17-31-23(28)19-11-8-12-20(16-19)32(29,30)25-13-6-1-2-7-14-25/h3-5,8-12,16H,1-2,6-7,13-15,17H2,(H,24,26,27)
InChIKeyZZRJWSPAWWRRPU-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.29
Rot. Bonds7

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

[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 4782972) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID4782972
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NC(=O)Cc1ccccc1
InChIInChI=1S/C23H26N2O6S/c26-21(15-18-9-4-3-5-10-18)24-22(27)17-31-23(28)19-11-8-12-20(16-19)32(29,30)25-13-6-1-2-7-14-25/h3-5,8-12,16H,1-2,6-7,13-15,17H2,(H,24,26,27)
InChIKeyZZRJWSPAWWRRPU-UHFFFAOYSA-N
XLogP2.29
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 4782972) is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NC(=O)Cc1ccccc1.
What is the InChIKey of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is ZZRJWSPAWWRRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c26-21(15-18-9-4-3-5-10-18)24-22(27)17-31-23(28)19-11-8-12-20(16-19)32(29,30)25-13-6-1-2-7-14-25/h3-5,8-12,16H,1-2,6-7,13-15,17H2,(H,24,26,27).
What are the key properties of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate?
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 458.54 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4782972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).