ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate

C21H26N2O5S — CID 58291882

IUPACethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(NS(=O)(=O)c2ccc(-c3cocn3)cc2)CC1
InChIInChI=1S/C21H26N2O5S/c1-3-11-21(20(24)28-4-2)12-9-17(10-13-21)23-29(25,26)18-7-5-16(6-8-18)19-14-27-15-22-19/h3,5-8,14-15,17,23H,1,4,9-13H2,2H3
InChIKeyNZBYTSKQHOGNRQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.69
Rot. Bonds8

About ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate

ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 58291882) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID58291882
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nameethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(NS(=O)(=O)c2ccc(-c3cocn3)cc2)CC1
InChIInChI=1S/C21H26N2O5S/c1-3-11-21(20(24)28-4-2)12-9-17(10-13-21)23-29(25,26)18-7-5-16(6-8-18)19-14-27-15-22-19/h3,5-8,14-15,17,23H,1,4,9-13H2,2H3
InChIKeyNZBYTSKQHOGNRQ-UHFFFAOYSA-N
XLogP3.69
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate (CID 58291882) is ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OCC)CCC(NS(=O)(=O)c2ccc(-c3cocn3)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is NZBYTSKQHOGNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-11-21(20(24)28-4-2)12-9-17(10-13-21)23-29(25,26)18-7-5-16(6-8-18)19-14-27-15-22-19/h3,5-8,14-15,17,23H,1,4,9-13H2,2H3.
What are the key properties of ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate?
ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 58291882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).