[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

C20H30N2O6S — CID 16509189

IUPAC[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H30N2O6S/c1-4-21(5-2)19(23)15-28-20(24)16-10-11-17(27-3)18(14-16)29(25,26)22-12-8-6-7-9-13-22/h10-11,14H,4-9,12-13,15H2,1-3H3
InChIKeyGKFZMGKTTMZNHP-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.29
Rot. Bonds8

About [2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 16509189) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID16509189
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H30N2O6S/c1-4-21(5-2)19(23)15-28-20(24)16-10-11-17(27-3)18(14-16)29(25,26)22-12-8-6-7-9-13-22/h10-11,14H,4-9,12-13,15H2,1-3H3
InChIKeyGKFZMGKTTMZNHP-UHFFFAOYSA-N
XLogP2.29
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509351
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16509201
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55315959
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305622
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305657
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509293

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 16509189) is [2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is CCN(CC)C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is GKFZMGKTTMZNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-4-21(5-2)19(23)15-28-20(24)16-10-11-17(27-3)18(14-16)29(25,26)22-12-8-6-7-9-13-22/h10-11,14H,4-9,12-13,15H2,1-3H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 426.54 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 16509189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).