(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate

C21H24N2O5S — CID 2545206

IUPAC(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1
InChIInChI=1S/C21H24N2O5S/c24-20(22-18-10-4-3-5-11-18)16-28-21(25)17-9-8-12-19(15-17)29(26,27)23-13-6-1-2-7-14-23/h3-5,8-12,15H,1-2,6-7,13-14,16H2,(H,22,24)
InChIKeyLOTJOTRXOYUCCQ-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.05
Rot. Bonds6

About (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate

(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2545206) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2545206
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1
InChIInChI=1S/C21H24N2O5S/c24-20(22-18-10-4-3-5-11-18)16-28-21(25)17-9-8-12-19(15-17)29(26,27)23-13-6-1-2-7-14-23/h3-5,8-12,15H,1-2,6-7,13-14,16H2,(H,22,24)
InChIKeyLOTJOTRXOYUCCQ-UHFFFAOYSA-N
XLogP3.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
CID 16523259
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate (CID 2545206) is (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is LOTJOTRXOYUCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-20(22-18-10-4-3-5-11-18)16-28-21(25)17-9-8-12-19(15-17)29(26,27)23-13-6-1-2-7-14-23/h3-5,8-12,15H,1-2,6-7,13-14,16H2,(H,22,24).
What are the key properties of (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate?
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 416.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2545206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).