ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate

C23H36N4O5S — CID 55793812

IUPACethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCN(CC(C)C)CC3)CC2)cc1
InChIInChI=1S/C23H36N4O5S/c1-4-32-22(28)19-5-7-21(8-6-19)33(30,31)27-15-13-26(14-16-27)23(29)24-20-9-11-25(12-10-20)17-18(2)3/h5-8,18,20H,4,9-17H2,1-3H3,(H,24,29)
InChIKeyRCYQKFKZJRUSGC-UHFFFAOYSA-N
MW480.63 g/mol
LogP2.00
Rot. Bonds7

About ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 55793812) has the molecular formula C23H36N4O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID55793812
Molecular FormulaC23H36N4O5S
Molecular Weight480.63 g/mol
Exact Mass480.24
IUPAC Nameethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCN(CC(C)C)CC3)CC2)cc1
InChIInChI=1S/C23H36N4O5S/c1-4-32-22(28)19-5-7-21(8-6-19)33(30,31)27-15-13-26(14-16-27)23(29)24-20-9-11-25(12-10-20)17-18(2)3/h5-8,18,20H,4,9-17H2,1-3H3,(H,24,29)
InChIKeyRCYQKFKZJRUSGC-UHFFFAOYSA-N
XLogP2.00
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
CID 55793877
ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
CID 8749511
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114
ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 2998224
ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate
CID 55848646
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987752
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
4-(4-acetylpiperazin-1-yl)sulfonyl-N-(1-propylpiperidin-4-yl)benzamide
CID 55407115
ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984527

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate (CID 55793812) is ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCN(CC(C)C)CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is RCYQKFKZJRUSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5S/c1-4-32-22(28)19-5-7-21(8-6-19)33(30,31)27-15-13-26(14-16-27)23(29)24-20-9-11-25(12-10-20)17-18(2)3/h5-8,18,20H,4,9-17H2,1-3H3,(H,24,29).
What are the key properties of ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 480.63 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55793812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).