methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate

C16H15NO4S — CID 67019618

IUPACmethyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO4S/c1-21-16(18)12-9-13-7-10-14(11-8-13)17-22(19,20)15-5-3-2-4-6-15/h2-12,17H,1H3
InChIKeyKHOJKOJYBAHHCW-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.67
Rot. Bonds5

About methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate

methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate (PubChem CID 67019618) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
PubChem CID67019618
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Namemethyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO4S/c1-21-16(18)12-9-13-7-10-14(11-8-13)17-22(19,20)15-5-3-2-4-6-15/h2-12,17H,1H3
InChIKeyKHOJKOJYBAHHCW-UHFFFAOYSA-N
XLogP2.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.67
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 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019511
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
2-phenoxyethyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 35519063
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 97359671
methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 155135938
ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate
CID 71948451
[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 4832601

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate (CID 67019618) is methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate?
The InChIKey is KHOJKOJYBAHHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-21-16(18)12-9-13-7-10-14(11-8-13)17-22(19,20)15-5-3-2-4-6-15/h2-12,17H,1H3.
What are the key properties of methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate?
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate has a molecular weight of 317.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate is sourced from PubChem (CID 67019618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).