methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate

C18H17NO4S — CID 67019599

IUPACmethyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C18H17NO4S/c1-23-18(20)11-10-16-8-5-9-17(14-16)19-24(21,22)13-12-15-6-3-2-4-7-15/h2-14,19H,1H3/b11-10?,13-12+
InChIKeyHDKYSZAZRCKLIK-VYPADJPSSA-N
MW343.40 g/mol
LogP3.29
Rot. Bonds6

About methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate

methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate (PubChem CID 67019599) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate
PubChem CID67019599
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Namemethyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C18H17NO4S/c1-23-18(20)11-10-16-8-5-9-17(14-16)19-24(21,22)13-12-15-6-3-2-4-7-15/h2-14,19H,1H3/b11-10?,13-12+
InChIKeyHDKYSZAZRCKLIK-VYPADJPSSA-N
XLogP3.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.29
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

3-[3-(2-phenylethenylsulfonylamino)phenyl]prop-2-enoate
CID 4741044
N-(3-methylsulfinylphenyl)-2-phenylethenesulfonamide
CID 72690490
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]propyl acetate
CID 75524808
methyl 3-[3-[(3-fluorophenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019528
N-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35540858
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
(E)-N-(4-methoxyphenyl)-2-phenylethenesulfonamide
CID 767425
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
(E)-N-(3-iodo-4-methylphenyl)-2-phenylethenesulfonamide
CID 26950528
(E)-2-(3,4-dimethoxyphenyl)-N-phenylethenesulfonamide
CID 1487582

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate (CID 67019599) is methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate is COC(=O)C=Cc1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate?
The InChIKey is HDKYSZAZRCKLIK-VYPADJPSSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-23-18(20)11-10-16-8-5-9-17(14-16)19-24(21,22)13-12-15-6-3-2-4-7-15/h2-14,19H,1H3/b11-10?,13-12+.
What are the key properties of methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate?
methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate has a molecular weight of 343.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 67019599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).