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

C17H17NO4S — CID 67019511

IUPACmethyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C17H17NO4S/c1-13-6-9-15(10-7-13)18-23(20,21)16-5-3-4-14(12-16)8-11-17(19)22-2/h3-12,18H,1-2H3
InChIKeyWLUJLKFDWLHLCX-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.98
Rot. Bonds5

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

methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate (PubChem CID 67019511) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
PubChem CID67019511
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C17H17NO4S/c1-13-6-9-15(10-7-13)18-23(20,21)16-5-3-4-14(12-16)8-11-17(19)22-2/h3-12,18H,1-2H3
InChIKeyWLUJLKFDWLHLCX-UHFFFAOYSA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.98
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-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 155135938
methyl 3-[3-[(3-fluorophenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019528
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 54423346
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
(E)-3-[3-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 20780415
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate (CID 67019511) is methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate is COC(=O)C=Cc1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is WLUJLKFDWLHLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-13-6-9-15(10-7-13)18-23(20,21)16-5-3-4-14(12-16)8-11-17(19)22-2/h3-12,18H,1-2H3.
What are the key properties of methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate?
methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate has a molecular weight of 331.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 67019511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).