ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate

C23H29N5O5S — CID 42022539

IUPACethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cnccn4)CC3)CC2)cc1
InChIInChI=1S/C23H29N5O5S/c1-2-33-23(30)19-3-5-20(6-4-19)34(31,32)28-11-7-18(8-12-28)22(29)27-15-13-26(14-16-27)21-17-24-9-10-25-21/h3-6,9-10,17-18H,2,7-8,11-16H2,1H3
InChIKeySJLWHBHFONRGNF-UHFFFAOYSA-N
MW487.58 g/mol
LogP1.40
Rot. Bonds6

About ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 42022539) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID42022539
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Nameethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cnccn4)CC3)CC2)cc1
InChIInChI=1S/C23H29N5O5S/c1-2-33-23(30)19-3-5-20(6-4-19)34(31,32)28-11-7-18(8-12-28)22(29)27-15-13-26(14-16-27)21-17-24-9-10-25-21/h3-6,9-10,17-18H,2,7-8,11-16H2,1H3
InChIKeySJLWHBHFONRGNF-UHFFFAOYSA-N
XLogP1.40
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate
CID 55848646
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl (3S)-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 32647962
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
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
CID 43062320
2-propyl-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]pentanamide
CID 42317806
N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]butanamide
CID 42317786
ethyl 6-[4-[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38784345
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate (CID 42022539) is ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cnccn4)CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is SJLWHBHFONRGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-2-33-23(30)19-3-5-20(6-4-19)34(31,32)28-11-7-18(8-12-28)22(29)27-15-13-26(14-16-27)21-17-24-9-10-25-21/h3-6,9-10,17-18H,2,7-8,11-16H2,1H3.
What are the key properties of ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 487.58 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 42022539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).