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

C19H27NO5S — CID 90147964

IUPACethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate
SMILESC=CCC1OCCC[C@H]1C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C19H27NO5S/c1-4-7-17-16(8-6-13-25-17)18(19(21)24-5-2)20-26(22,23)15-11-9-14(3)10-12-15/h4,9-12,16-18,20H,1,5-8,13H2,2-3H3/t16-,17?,18?/m1/s1
InChIKeyVXGFCPYKZKECJT-WWDZGPRUSA-N
MW381.49 g/mol
LogP2.58
Rot. Bonds8

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

ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate (PubChem CID 90147964) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate
PubChem CID90147964
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate
SMILESC=CCC1OCCC[C@H]1C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C19H27NO5S/c1-4-7-17-16(8-6-13-25-17)18(19(21)24-5-2)20-26(22,23)15-11-9-14(3)10-12-15/h4,9-12,16-18,20H,1,5-8,13H2,2-3H3/t16-,17?,18?/m1/s1
InChIKeyVXGFCPYKZKECJT-WWDZGPRUSA-N
XLogP2.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3S)-2-prop-2-enyloxolan-3-yl]acetate
CID 88972997
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate
CID 90147963
ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 72802146
methyl 2-[(4-methylphenyl)sulfonylamino]-2-[(2S)-oxolan-2-yl]acetate
CID 101460059
ethyl 3-cyclohexyl-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 15533211
2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid
CID 66932585
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
(2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(2S,5R)-5-naphthalen-2-yl-2-prop-2-enyloxolan-3-yl]acetic acid
CID 90147973
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 102487273
ethyl (2S)-5-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 102210057
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-trimethylsilyloxyacetate
CID 101187677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate (CID 90147964) is ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate is C=CCC1OCCC[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-enyloxan-3-yl]acetate?
The InChIKey is VXGFCPYKZKECJT-WWDZGPRUSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-4-7-17-16(8-6-13-25-17)18(19(21)24-5-2)20-26(22,23)15-11-9-14(3)10-12-15/h4,9-12,16-18,20H,1,5-8,13H2,2-3H3/t16-,17?,18?/m1/s1.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate?
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate has a molecular weight of 381.49 g/mol, XLogP of 2.58, 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-enyloxan-3-yl]acetate is sourced from PubChem (CID 90147964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).