ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate

C23H33N3O8S — CID 16509201

IUPACethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C23H33N3O8S/c1-3-33-23(29)25-14-12-24(13-15-25)21(27)17-34-22(28)18-8-9-19(32-2)20(16-18)35(30,31)26-10-6-4-5-7-11-26/h8-9,16H,3-7,10-15,17H2,1-2H3
InChIKeyGKTBFVPRDHLPFB-UHFFFAOYSA-N
MW511.60 g/mol
LogP1.72
Rot. Bonds7

About ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 16509201) has the molecular formula C23H33N3O8S and a molecular weight of 511.60 g/mol. Its IUPAC name is ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID16509201
Molecular FormulaC23H33N3O8S
Molecular Weight511.60 g/mol
Exact Mass511.20
IUPAC Nameethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C23H33N3O8S/c1-3-33-23(29)25-14-12-24(13-15-25)21(27)17-34-22(28)18-8-9-19(32-2)20(16-18)35(30,31)26-10-6-4-5-7-11-26/h8-9,16H,3-7,10-15,17H2,1-2H3
InChIKeyGKTBFVPRDHLPFB-UHFFFAOYSA-N
XLogP1.72
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305622
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509189
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509351
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
ethyl 4-(5-ethyl-2-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6460333
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509213
ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 4147904

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate (CID 16509201) is ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is GKTBFVPRDHLPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O8S/c1-3-33-23(29)25-14-12-24(13-15-25)21(27)17-34-22(28)18-8-9-19(32-2)20(16-18)35(30,31)26-10-6-4-5-7-11-26/h8-9,16H,3-7,10-15,17H2,1-2H3.
What are the key properties of ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 16509201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).