methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate

C22H25N3O7S — CID 18612963

IUPACmethyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1ccccc1NC(=O)CNC(C)=O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H25N3O7S/c1-15(22(28)32-4)25(33(29,30)19-11-9-18(31-3)10-12-19)14-17-7-5-6-8-20(17)24-21(27)13-23-16(2)26/h5-12H,1,13-14H2,2-4H3,(H,23,26)(H,24,27)
InChIKeyVTYZUYKYWNASNB-UHFFFAOYSA-N
MW475.52 g/mol
LogP1.65
Rot. Bonds10

About methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate

methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate (PubChem CID 18612963) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
PubChem CID18612963
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Namemethyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1ccccc1NC(=O)CNC(C)=O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H25N3O7S/c1-15(22(28)32-4)25(33(29,30)19-11-9-18(31-3)10-12-19)14-17-7-5-6-8-20(17)24-21(27)13-23-16(2)26/h5-12H,1,13-14H2,2-4H3,(H,23,26)(H,24,27)
InChIKeyVTYZUYKYWNASNB-UHFFFAOYSA-N
XLogP1.65
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4-methoxyphenyl)sulfonyl-[[2-(morpholine-4-carbonylamino)phenyl]methyl]amino]prop-2-enoate
CID 56997557
methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
CID 18612720
N-[2-(2-ethylanilino)-2-oxoethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 24616235
2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid
CID 141013012
N-(2-ethylphenyl)-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1260792
N-(2-fluorophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1233822
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-naphthalen-1-ylacetamide
CID 40624086
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(4-methoxyphenoxy)butanamide
CID 26905201
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-(2-methylphenyl)acetamide
CID 53280467
2-[ethyl-(4-methoxyphenyl)sulfonylamino]-N-(2-fluorophenyl)acetamide
CID 2985166
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
CID 999545

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate?
The IUPAC name of methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate (CID 18612963) is methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate is C=C(C(=O)OC)N(Cc1ccccc1NC(=O)CNC(C)=O)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate?
The InChIKey is VTYZUYKYWNASNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-15(22(28)32-4)25(33(29,30)19-11-9-18(31-3)10-12-19)14-17-7-5-6-8-20(17)24-21(27)13-23-16(2)26/h5-12H,1,13-14H2,2-4H3,(H,23,26)(H,24,27).
What are the key properties of methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate?
methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate has a molecular weight of 475.52 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate is sourced from PubChem (CID 18612963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).