ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate

C24H37N3O5S — CID 55848646

IUPACethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCC(C)C)CC3)CC2)cc1
InChIInChI=1S/C24H37N3O5S/c1-4-32-24(29)21-5-7-22(8-6-21)33(30,31)27-13-10-20(11-14-27)23(28)26-17-15-25(16-18-26)12-9-19(2)3/h5-8,19-20H,4,9-18H2,1-3H3
InChIKeyVOOOEZZPBBAGQB-UHFFFAOYSA-N
MW479.64 g/mol
LogP2.45
Rot. Bonds8

About ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 55848646) has the molecular formula C24H37N3O5S and a molecular weight of 479.64 g/mol. Its IUPAC name is ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID55848646
Molecular FormulaC24H37N3O5S
Molecular Weight479.64 g/mol
Exact Mass479.25
IUPAC Nameethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCC(C)C)CC3)CC2)cc1
InChIInChI=1S/C24H37N3O5S/c1-4-32-24(29)21-5-7-22(8-6-21)33(30,31)27-13-10-20(11-14-27)23(28)26-17-15-25(16-18-26)12-9-19(2)3/h5-8,19-20H,4,9-18H2,1-3H3
InChIKeyVOOOEZZPBBAGQB-UHFFFAOYSA-N
XLogP2.45
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 42022539
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55660394
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 1075480
ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 55793812
ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 46612216
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 46443403

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate (CID 55848646) is ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCC(C)C)CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is VOOOEZZPBBAGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5S/c1-4-32-24(29)21-5-7-22(8-6-21)33(30,31)27-13-10-20(11-14-27)23(28)26-17-15-25(16-18-26)12-9-19(2)3/h5-8,19-20H,4,9-18H2,1-3H3.
What are the key properties of ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 479.64 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55848646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).