ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

C24H38N4O5S — CID 55660394

IUPACethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCN(CC)CC3)CC2)cc1
InChIInChI=1S/C24H38N4O5S/c1-3-26-16-18-27(19-17-26)13-5-12-25-23(29)20-10-14-28(15-11-20)34(31,32)22-8-6-21(7-9-22)24(30)33-4-2/h6-9,20H,3-5,10-19H2,1-2H3,(H,25,29)
InChIKeyNQXWTEATMLDSRW-UHFFFAOYSA-N
MW494.66 g/mol
LogP1.41
Rot. Bonds10

About ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 55660394) has the molecular formula C24H38N4O5S and a molecular weight of 494.66 g/mol. Its IUPAC name is ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID55660394
Molecular FormulaC24H38N4O5S
Molecular Weight494.66 g/mol
Exact Mass494.26
IUPAC Nameethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCN(CC)CC3)CC2)cc1
InChIInChI=1S/C24H38N4O5S/c1-3-26-16-18-27(19-17-26)13-5-12-25-23(29)20-10-14-28(15-11-20)34(31,32)22-8-6-21(7-9-22)24(30)33-4-2/h6-9,20H,3-5,10-19H2,1-2H3,(H,25,29)
InChIKeyNQXWTEATMLDSRW-UHFFFAOYSA-N
XLogP1.41
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)sulfonyl-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 55660055
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
1-(1-ethylindol-5-yl)sulfonyl-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 20966208
ethyl 4-[4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55609575
ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate
CID 55848646
1-(4-acetylphenyl)sulfonyl-N-(3-aminopropyl)piperidine-4-carboxamide
CID 119405399
N-(3-aminopropyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119404891
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
N-(3-hydroxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3152303
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 38441347

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 55660394) is ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCN(CC)CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is NQXWTEATMLDSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O5S/c1-3-26-16-18-27(19-17-26)13-5-12-25-23(29)20-10-14-28(15-11-20)34(31,32)22-8-6-21(7-9-22)24(30)33-4-2/h6-9,20H,3-5,10-19H2,1-2H3,(H,25,29).
What are the key properties of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 494.66 g/mol, XLogP of 1.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55660394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).