ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate

C23H31ClN2O7S — CID 4147904

IUPACethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C23H31ClN2O7S/c1-2-32-22(28)17-9-13-25(14-10-17)21(27)16-33-23(29)18-7-8-19(24)20(15-18)34(30,31)26-11-5-3-4-6-12-26/h7-8,15,17H,2-6,9-14,16H2,1H3
InChIKeyLTKZBWVYTKJMHE-UHFFFAOYSA-N
MW515.03 g/mol
LogP2.86
Rot. Bonds7

About ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 4147904) has the molecular formula C23H31ClN2O7S and a molecular weight of 515.03 g/mol. Its IUPAC name is ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID4147904
Molecular FormulaC23H31ClN2O7S
Molecular Weight515.03 g/mol
Exact Mass514.15
IUPAC Nameethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C23H31ClN2O7S/c1-2-32-22(28)17-9-13-25(14-10-17)21(27)16-33-23(29)18-7-8-19(24)20(15-18)34(30,31)26-11-5-3-4-6-12-26/h7-8,15,17H,2-6,9-14,16H2,1H3
InChIKeyLTKZBWVYTKJMHE-UHFFFAOYSA-N
XLogP2.86
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23882256
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
(2-morpholin-4-yl-2-oxoethyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433649
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
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
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate (CID 4147904) is ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is LTKZBWVYTKJMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O7S/c1-2-32-22(28)17-9-13-25(14-10-17)21(27)16-33-23(29)18-7-8-19(24)20(15-18)34(30,31)26-11-5-3-4-6-12-26/h7-8,15,17H,2-6,9-14,16H2,1H3.
What are the key properties of ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 515.03 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4147904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).