ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate

C20H20N2O6S — CID 101383023

IUPACethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate
SMILESC=COC(=O)/C(=C/C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O6S/c1-4-18(20(23)28-5-2)19(15-8-10-16(11-9-15)22(24)25)21-29(26,27)17-12-6-14(3)7-13-17/h4-13,19,21H,2H2,1,3H3/b18-4+
InChIKeyAJAVQRRXLVDWCG-JJPRUIFNSA-N
MW416.46 g/mol
LogP3.56
Rot. Bonds8

About ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate

ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate (PubChem CID 101383023) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate.

Molecular Properties

Compound Nameethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate
PubChem CID101383023
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Nameethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate
SMILESC=COC(=O)/C(=C/C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O6S/c1-4-18(20(23)28-5-2)19(15-8-10-16(11-9-15)22(24)25)21-29(26,27)17-12-6-14(3)7-13-17/h4-13,19,21H,2H2,1,3H3/b18-4+
InChIKeyAJAVQRRXLVDWCG-JJPRUIFNSA-N
XLogP3.56
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
CID 102085441
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N-[(1R)-1-(4-chlorophenyl)-2-oxopropyl]-4-nitrobenzenesulfonamide
CID 101440796
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate
CID 101383030
methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 24812919
N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide
CID 45379252
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide
CID 8816308
N-[(E)-1-(4-methoxyphenyl)-2-oxopent-3-enyl]-4-methylbenzenesulfonamide
CID 101492710
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594

Frequently Asked Questions

What is the IUPAC name of ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate?
The IUPAC name of ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate (CID 101383023) is ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate.
What is the SMILES notation for ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate?
The canonical SMILES for ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate is C=COC(=O)/C(=C/C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate?
The InChIKey is AJAVQRRXLVDWCG-JJPRUIFNSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-4-18(20(23)28-5-2)19(15-8-10-16(11-9-15)22(24)25)21-29(26,27)17-12-6-14(3)7-13-17/h4-13,19,21H,2H2,1,3H3/b18-4+.
What are the key properties of ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate?
ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate has a molecular weight of 416.46 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate is sourced from PubChem (CID 101383023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).