ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate

C18H25NO5S — CID 90147963

IUPACethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate
SMILESC=CCC1OCC[C@H]1C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C18H25NO5S/c1-4-6-16-15(11-12-24-16)17(18(20)23-5-2)19-25(21,22)14-9-7-13(3)8-10-14/h4,7-10,15-17,19H,1,5-6,11-12H2,2-3H3/t15-,16?,17?/m1/s1
InChIKeyLMEISTCBSHRITR-KLAILNCOSA-N
MW367.47 g/mol
LogP2.19
Rot. Bonds8

About ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate

ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate (PubChem CID 90147963) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate
PubChem CID90147963
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate
SMILESC=CCC1OCC[C@H]1C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C18H25NO5S/c1-4-6-16-15(11-12-24-16)17(18(20)23-5-2)19-25(21,22)14-9-7-13(3)8-10-14/h4,7-10,15-17,19H,1,5-6,11-12H2,2-3H3/t15-,16?,17?/m1/s1
InChIKeyLMEISTCBSHRITR-KLAILNCOSA-N
XLogP2.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate (CID 90147963) is ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate is C=CCC1OCC[C@H]1C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate?
The InChIKey is LMEISTCBSHRITR-KLAILNCOSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-4-6-16-15(11-12-24-16)17(18(20)23-5-2)19-25(21,22)14-9-7-13(3)8-10-14/h4,7-10,15-17,19H,1,5-6,11-12H2,2-3H3/t15-,16?,17?/m1/s1.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate?
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate has a molecular weight of 367.47 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate is sourced from PubChem (CID 90147963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).