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

C17H17NO5S — CID 102048932

IUPACmethyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1
InChIInChI=1S/C17H17NO5S/c1-22-17(19)11-9-13-8-10-15(18-24(2,20)21)16(12-13)23-14-6-4-3-5-7-14/h3-12,18H,1-2H3/b11-9+
InChIKeyVNCNZLPPLPBQCH-PKNBQFBNSA-N
MW347.39 g/mol
LogP3.04
Rot. Bonds6

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

methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate (PubChem CID 102048932) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate
PubChem CID102048932
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Namemethyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1
InChIInChI=1S/C17H17NO5S/c1-22-17(19)11-9-13-8-10-15(18-24(2,20)21)16(12-13)23-14-6-4-3-5-7-14/h3-12,18H,1-2H3/b11-9+
InChIKeyVNCNZLPPLPBQCH-PKNBQFBNSA-N
XLogP3.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate
CID 19849257
methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate
CID 59878672
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
N-(5-methoxy-2-phenoxyphenyl)methanesulfonamide
CID 10803650
methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate
CID 123957503
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate (CID 102048932) is methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1.
What is the InChIKey of methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate?
The InChIKey is VNCNZLPPLPBQCH-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-22-17(19)11-9-13-8-10-15(18-24(2,20)21)16(12-13)23-14-6-4-3-5-7-14/h3-12,18H,1-2H3/b11-9+.
What are the key properties of methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate has a molecular weight of 347.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate is sourced from PubChem (CID 102048932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).