methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate

C18H25NO4S — CID 134956910

IUPACmethyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate
SMILESCCCC/C(C)=C(/C=C/C(=O)OC)c1ccccc1NS(C)(=O)=O
InChIInChI=1S/C18H25NO4S/c1-5-6-9-14(2)15(12-13-18(20)23-3)16-10-7-8-11-17(16)19-24(4,21)22/h7-8,10-13,19H,5-6,9H2,1-4H3/b13-12+,15-14-
InChIKeyRUSIZTILEGNDQP-NQDQBVNISA-N
MW351.47 g/mol
LogP3.75
Rot. Bonds8

About methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate

methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate (PubChem CID 134956910) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate
PubChem CID134956910
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Namemethyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate
SMILESCCCC/C(C)=C(/C=C/C(=O)OC)c1ccccc1NS(C)(=O)=O
InChIInChI=1S/C18H25NO4S/c1-5-6-9-14(2)15(12-13-18(20)23-3)16-10-7-8-11-17(16)19-24(4,21)22/h7-8,10-13,19H,5-6,9H2,1-4H3/b13-12+,15-14-
InChIKeyRUSIZTILEGNDQP-NQDQBVNISA-N
XLogP3.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate (CID 134956910) is methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate is CCCC/C(C)=C(/C=C/C(=O)OC)c1ccccc1NS(C)(=O)=O.
What is the InChIKey of methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate?
The InChIKey is RUSIZTILEGNDQP-NQDQBVNISA-N. The full InChI is InChI=1S/C18H25NO4S/c1-5-6-9-14(2)15(12-13-18(20)23-3)16-10-7-8-11-17(16)19-24(4,21)22/h7-8,10-13,19H,5-6,9H2,1-4H3/b13-12+,15-14-.
What are the key properties of methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate?
methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate has a molecular weight of 351.47 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate is sourced from PubChem (CID 134956910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).