methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate

C16H21NO5S — CID 135045393

IUPACmethyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate
SMILESC=CCN(C/C=C\COC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO5S/c1-4-11-17(12-5-6-13-22-16(18)21-3)23(19,20)15-9-7-14(2)8-10-15/h4-10H,1,11-13H2,2-3H3/b6-5-
InChIKeyATWBWVPEOIGXFB-WAYWQWQTSA-N
MW339.41 g/mol
LogP2.51
Rot. Bonds8

About methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate

methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate (PubChem CID 135045393) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate.

Molecular Properties

Compound Namemethyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate
PubChem CID135045393
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namemethyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate
SMILESC=CCN(C/C=C\COC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO5S/c1-4-11-17(12-5-6-13-22-16(18)21-3)23(19,20)15-9-7-14(2)8-10-15/h4-10H,1,11-13H2,2-3H3/b6-5-
InChIKeyATWBWVPEOIGXFB-WAYWQWQTSA-N
XLogP2.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
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 methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate?
The IUPAC name of methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate (CID 135045393) is methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate.
What is the SMILES notation for methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate?
The canonical SMILES for methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate is C=CCN(C/C=C\COC(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate?
The InChIKey is ATWBWVPEOIGXFB-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-4-11-17(12-5-6-13-22-16(18)21-3)23(19,20)15-9-7-14(2)8-10-15/h4-10H,1,11-13H2,2-3H3/b6-5-.
What are the key properties of methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate?
methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate has a molecular weight of 339.41 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate is sourced from PubChem (CID 135045393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).