[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

C22H26N2O6S — CID 2545175

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCOc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C22H26N2O6S/c1-29-19-10-7-9-18(15-19)23-21(25)16-30-22(26)17-8-6-11-20(14-17)31(27,28)24-12-4-2-3-5-13-24/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,23,25)
InChIKeyQGMGMTRWDVDLOZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.06
Rot. Bonds7

About [2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2545175) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2545175
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCOc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C22H26N2O6S/c1-29-19-10-7-9-18(15-19)23-21(25)16-30-22(26)17-8-6-11-20(14-17)31(27,28)24-12-4-2-3-5-13-24/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,23,25)
InChIKeyQGMGMTRWDVDLOZ-UHFFFAOYSA-N
XLogP3.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(3-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305639
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
CID 16523259
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41000605
[2-(3-methoxyanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753749
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 2545175) is [2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is COc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is QGMGMTRWDVDLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-29-19-10-7-9-18(15-19)23-21(25)16-30-22(26)17-8-6-11-20(14-17)31(27,28)24-12-4-2-3-5-13-24/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,23,25).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 446.53 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2545175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).