ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate

C17H23N3O7S — CID 16543117

IUPACethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H23N3O7S/c1-3-26-17(23)20-9-7-19(8-10-20)15(21)12-27-16(22)13-5-4-6-14(11-13)18-28(2,24)25/h4-6,11,18H,3,7-10,12H2,1-2H3
InChIKeyVKAZKQUXPBDCSG-UHFFFAOYSA-N
MW413.45 g/mol
LogP0.52
Rot. Bonds6

About ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 16543117) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID16543117
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Nameethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H23N3O7S/c1-3-26-17(23)20-9-7-19(8-10-20)15(21)12-27-16(22)13-5-4-6-14(11-13)18-28(2,24)25/h4-6,11,18H,3,7-10,12H2,1-2H3
InChIKeyVKAZKQUXPBDCSG-UHFFFAOYSA-N
XLogP0.52
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543157
(2-oxo-2-piperidin-1-ylethyl) 3-(propylsulfonylamino)benzoate
CID 55553184
ethyl 4-[2-(4-hydroxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7777030
[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 17397284
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
ethyl 4-[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 7871826
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543101
[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16564815
ethyl 4-[2-(3-carbamoylphenoxy)acetyl]piperazine-1-carboxylate
CID 51088119
sodium N-(3-ethoxycarbonylphenyl)sulfamate
CID 23679809
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247767
ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 2346503

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate (CID 16543117) is ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)CC1.
What is the InChIKey of ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is VKAZKQUXPBDCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S/c1-3-26-17(23)20-9-7-19(8-10-20)15(21)12-27-16(22)13-5-4-6-14(11-13)18-28(2,24)25/h4-6,11,18H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 16543117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).