methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate

C12H15NO4S — CID 59878672

IUPACmethyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C)c(NS(C)(=O)=O)c1
InChIInChI=1S/C12H15NO4S/c1-9-4-5-10(6-7-12(14)17-2)8-11(9)13-18(3,15)16/h4-8,13H,1-3H3/b7-6+
InChIKeyFVSHKCJQOISTMR-VOTSOKGWSA-N
MW269.32 g/mol
LogP1.55
Rot. Bonds4

About methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate

methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate (PubChem CID 59878672) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate
PubChem CID59878672
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C)c(NS(C)(=O)=O)c1
InChIInChI=1S/C12H15NO4S/c1-9-4-5-10(6-7-12(14)17-2)8-11(9)13-18(3,15)16/h4-8,13H,1-3H3/b7-6+
InChIKeyFVSHKCJQOISTMR-VOTSOKGWSA-N
XLogP1.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate
CID 102048932
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 109375048
4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylbenzoic acid
CID 58390842
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
CID 94230901
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
CID 165452564

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate (CID 59878672) is methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C)c(NS(C)(=O)=O)c1.
What is the InChIKey of methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate?
The InChIKey is FVSHKCJQOISTMR-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-4-5-10(6-7-12(14)17-2)8-11(9)13-18(3,15)16/h4-8,13H,1-3H3/b7-6+.
What are the key properties of methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate?
methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate has a molecular weight of 269.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate is sourced from PubChem (CID 59878672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).