ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate

C20H24N2O6S — CID 12005643

IUPACethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O6S/c1-5-28-19(23)20(3,4)21(14-16-9-6-8-15(2)12-16)29(26,27)18-11-7-10-17(13-18)22(24)25/h6-13H,5,14H2,1-4H3
InChIKeyYWFVQQXXOJBIKU-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.44
Rot. Bonds8

About ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate

ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate (PubChem CID 12005643) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate
PubChem CID12005643
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Nameethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O6S/c1-5-28-19(23)20(3,4)21(14-16-9-6-8-15(2)12-16)29(26,27)18-11-7-10-17(13-18)22(24)25/h6-13H,5,14H2,1-4H3
InChIKeyYWFVQQXXOJBIKU-UHFFFAOYSA-N
XLogP3.44
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate (CID 12005643) is ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate is CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is YWFVQQXXOJBIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-5-28-19(23)20(3,4)21(14-16-9-6-8-15(2)12-16)29(26,27)18-11-7-10-17(13-18)22(24)25/h6-13H,5,14H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate?
ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 420.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[(3-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 12005643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).