methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate

C26H26N2O6S — CID 18612720

IUPACmethyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1cc(C)ccc1NC(=O)c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H26N2O6S/c1-18-10-15-24(27-25(29)20-8-6-5-7-9-20)21(16-18)17-28(19(2)26(30)34-4)35(31,32)23-13-11-22(33-3)12-14-23/h5-16H,2,17H2,1,3-4H3,(H,27,29)
InChIKeyMRJRBNJAWRAIAJ-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.13
Rot. Bonds9

About methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate

methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate (PubChem CID 18612720) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
PubChem CID18612720
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Namemethyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1cc(C)ccc1NC(=O)c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H26N2O6S/c1-18-10-15-24(27-25(29)20-8-6-5-7-9-20)21(16-18)17-28(19(2)26(30)34-4)35(31,32)23-13-11-22(33-3)12-14-23/h5-16H,2,17H2,1,3-4H3,(H,27,29)
InChIKeyMRJRBNJAWRAIAJ-UHFFFAOYSA-N
XLogP4.13
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
CID 18612963
methyl 2-[(4-methoxyphenyl)sulfonyl-[[2-(morpholine-4-carbonylamino)phenyl]methyl]amino]prop-2-enoate
CID 56997557
2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid
CID 141013012
N-(2-ethyl-4-methylphenyl)benzamide
CID 174323635
2-[2-[(4-methoxybenzoyl)amino]phenyl]acetic acid
CID 62535136
N-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]benzamide
CID 15294862
N-(2-benzoyl-4-methylphenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586245
N-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]benzamide
CID 20896233
4-methoxy-N-(2-methoxy-5-methylphenyl)benzamide
CID 2302629
N-(2-benzylphenyl)-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2399081
2-[N-(4-methoxyphenyl)sulfonyl-2-(pyridine-4-carbonylamino)anilino]acetic acid
CID 139895047
N-(2-benzoyl-5-methoxyphenyl)-4-methylbenzamide
CID 139696912

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate?
The IUPAC name of methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate (CID 18612720) is methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate is C=C(C(=O)OC)N(Cc1cc(C)ccc1NC(=O)c1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate?
The InChIKey is MRJRBNJAWRAIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-18-10-15-24(27-25(29)20-8-6-5-7-9-20)21(16-18)17-28(19(2)26(30)34-4)35(31,32)23-13-11-22(33-3)12-14-23/h5-16H,2,17H2,1,3-4H3,(H,27,29).
What are the key properties of methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate?
methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate has a molecular weight of 494.57 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate is sourced from PubChem (CID 18612720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).