ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate

C18H19NO4S — CID 90811862

IUPACethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)13-10-15-6-4-5-7-17(15)19-24(21,22)16-11-8-14(2)9-12-16/h4-13,19H,3H2,1-2H3
InChIKeyXKGRJHSJMLWBQO-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.37
Rot. Bonds6

About ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate

ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate (PubChem CID 90811862) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
PubChem CID90811862
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nameethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)13-10-15-6-4-5-7-17(15)19-24(21,22)16-11-8-14(2)9-12-16/h4-13,19H,3H2,1-2H3
InChIKeyXKGRJHSJMLWBQO-UHFFFAOYSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.37
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-{[(4-Methylphenyl)sulfonyl]amino}phenyl)acrylic acid
CID 737087
3-[3-(2,4,6-Trimethyl-benzenesulfonylamino)-phenyl]-acrylic acid
CID 681533
3-(3-Benzenesulfonylamino-phenyl)-acrylic acid
CID 749844
methyl (E)-3-[5-fluoro-2-(phenylsulfamoyl)phenyl]prop-2-enoate
CID 25011437
ethyl (E)-3-[3-(p-tolylsulfonylamino)phenyl]prop-2-enoate
CID 118712491
Belinostat acid
CID 22492441
3-[4-(3-Trifluoromethyl-phenylsulfamoyl)-phenyl]-acrylic acid
CID 2345510
3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic Acid
CID 3851355
(E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid
CID 11362809
ethyl (Z)-3-[(4-methylphenyl)sulfonylamino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 101230074
ethyl (Z)-3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 101230078
ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
CID 155933717

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate (CID 90811862) is ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The InChIKey is XKGRJHSJMLWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-23-18(20)13-10-15-6-4-5-7-17(15)19-24(21,22)16-11-8-14(2)9-12-16/h4-13,19H,3H2,1-2H3.
What are the key properties of ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate has a molecular weight of 345.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 90811862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).