phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate

C17H24N2O5S — CID 18292590

IUPACphenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
SMILESO=C(C1CCCO1)N1CCN(CCS(=O)(=O)Oc2ccccc2)CC1
InChIInChI=1S/C17H24N2O5S/c20-17(16-7-4-13-23-16)19-10-8-18(9-11-19)12-14-25(21,22)24-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2
InChIKeyCCSFUQNIXFNMCD-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.72
Rot. Bonds6

About phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate

phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate (PubChem CID 18292590) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
PubChem CID18292590
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namephenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
SMILESO=C(C1CCCO1)N1CCN(CCS(=O)(=O)Oc2ccccc2)CC1
InChIInChI=1S/C17H24N2O5S/c20-17(16-7-4-13-23-16)19-10-8-18(9-11-19)12-14-25(21,22)24-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2
InChIKeyCCSFUQNIXFNMCD-UHFFFAOYSA-N
XLogP0.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

oxolan-2-yl-[4-(4-phenoxyphenyl)piperazin-1-yl]methanone
CID 110662200
oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate
CID 2829837
[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 78789266
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113073657
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 2077821
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 63308795
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305
[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 51924438
benzyl 4-(oxolane-2-carbonyl)piperazine-1-carboxylate
CID 85064014
[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 45224100
[(2S)-oxolan-2-yl]-[4-[5-(5-phenyltetrazol-2-yl)pentyl]piperazin-1-yl]methanone
CID 52525383
[4-(2-benzoylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51183590

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate (CID 18292590) is phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate is O=C(C1CCCO1)N1CCN(CCS(=O)(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is CCSFUQNIXFNMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c20-17(16-7-4-13-23-16)19-10-8-18(9-11-19)12-14-25(21,22)24-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2.
What are the key properties of phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate?
phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 368.46 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 18292590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).