methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate

C22H24N2O5S — CID 174389226

IUPACmethyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate
SMILESC=CCS(=O)(=O)N(C(=C)C(=O)OC)C(N)c1cc(C)ccc1C(=O)c1ccccc1
InChIInChI=1S/C22H24N2O5S/c1-5-13-30(27,28)24(16(3)22(26)29-4)21(23)19-14-15(2)11-12-18(19)20(25)17-9-7-6-8-10-17/h5-12,14,21H,1,3,13,23H2,2,4H3
InChIKeyHFSIGBAXNJPIFZ-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.69
Rot. Bonds9

About methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate

methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate (PubChem CID 174389226) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate
PubChem CID174389226
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate
SMILESC=CCS(=O)(=O)N(C(=C)C(=O)OC)C(N)c1cc(C)ccc1C(=O)c1ccccc1
InChIInChI=1S/C22H24N2O5S/c1-5-13-30(27,28)24(16(3)22(26)29-4)21(23)19-14-15(2)11-12-18(19)20(25)17-9-7-6-8-10-17/h5-12,14,21H,1,3,13,23H2,2,4H3
InChIKeyHFSIGBAXNJPIFZ-UHFFFAOYSA-N
XLogP2.69
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
CID 141351016
methyl 3-(2-benzoylphenyl)-2,3-dihydroxypropanoate
CID 171865066
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
2-benzoyl-5-methylbenzamide
CID 69123799
(2-benzoyl-4-methylphenyl) prop-2-enoate
CID 89073800
N-(2-benzoyl-5-methylphenyl)-2-methylprop-2-enamide
CID 130352471
(2-iodo-4-methylphenyl)-phenylmethanone
CID 170986222
1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one
CID 90156822
benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate
CID 123591022
2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide
CID 172558196
methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
CID 18612720
N-methoxy-N-phenylprop-2-ene-1-sulfonamide
CID 87802468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate?
The IUPAC name of methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate (CID 174389226) is methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate is C=CCS(=O)(=O)N(C(=C)C(=O)OC)C(N)c1cc(C)ccc1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate?
The InChIKey is HFSIGBAXNJPIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-5-13-30(27,28)24(16(3)22(26)29-4)21(23)19-14-15(2)11-12-18(19)20(25)17-9-7-6-8-10-17/h5-12,14,21H,1,3,13,23H2,2,4H3.
What are the key properties of methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate?
methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate has a molecular weight of 428.51 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate is sourced from PubChem (CID 174389226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).