(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

C21H30N2O6S — CID 16509356

IUPAC(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H30N2O6S/c1-28-18-10-9-17(21(25)29-16-20(24)22-11-5-4-6-12-22)15-19(18)30(26,27)23-13-7-2-3-8-14-23/h9-10,15H,2-8,11-14,16H2,1H3
InChIKeyLHPXQGSJZCOFSQ-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.43
Rot. Bonds6

About (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 16509356) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID16509356
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H30N2O6S/c1-28-18-10-9-17(21(25)29-16-20(24)22-11-5-4-6-12-22)15-19(18)30(26,27)23-13-7-2-3-8-14-23/h9-10,15H,2-8,11-14,16H2,1H3
InChIKeyLHPXQGSJZCOFSQ-UHFFFAOYSA-N
XLogP2.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate with MolForge

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Related Compounds

ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16509201
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305622
ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509189
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509351
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4854960
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55379181
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509286

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 16509356) is (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is LHPXQGSJZCOFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-28-18-10-9-17(21(25)29-16-20(24)22-11-5-4-6-12-22)15-19(18)30(26,27)23-13-7-2-3-8-14-23/h9-10,15H,2-8,11-14,16H2,1H3.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 438.55 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 16509356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).