[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C22H32N2O6S — CID 23961089

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N1CCCC(C)C1
InChIInChI=1S/C22H32N2O6S/c1-17-8-7-11-23(15-17)21(25)16-30-22(26)19-14-18(9-10-20(19)29-2)31(27,28)24-12-5-3-4-6-13-24/h9-10,14,17H,3-8,11-13,15-16H2,1-2H3
InChIKeyXKUGSZAEQGPLDU-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.68
Rot. Bonds6

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 23961089) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID23961089
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N1CCCC(C)C1
InChIInChI=1S/C22H32N2O6S/c1-17-8-7-11-23(15-17)21(25)16-30-22(26)19-14-18(9-10-20(19)29-2)31(27,28)24-12-5-3-4-6-13-24/h9-10,14,17H,3-8,11-13,15-16H2,1-2H3
InChIKeyXKUGSZAEQGPLDU-UHFFFAOYSA-N
XLogP2.68
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate with MolForge

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Related Compounds

[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8543760
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 41124338
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 8761995
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 42975014
[2-(carbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2115623
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 41070613
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 22830586

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 23961089) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N1CCCC(C)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is XKUGSZAEQGPLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-17-8-7-11-23(15-17)21(25)16-30-22(26)19-14-18(9-10-20(19)29-2)31(27,28)24-12-5-3-4-6-13-24/h9-10,14,17H,3-8,11-13,15-16H2,1-2H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 452.57 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 23961089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).