(4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

C18H20N2O6S — CID 9167143

IUPAC(4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C18H20N2O6S/c1-13-3-8-17(11-14(13)2)27(24,25)19-10-9-18(21)26-12-15-4-6-16(7-5-15)20(22)23/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyLWNFRGAQWRUAMC-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.62
Rot. Bonds8

About (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

(4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 9167143) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID9167143
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C18H20N2O6S/c1-13-3-8-17(11-14(13)2)27(24,25)19-10-9-18(21)26-12-15-4-6-16(7-5-15)20(22)23/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyLWNFRGAQWRUAMC-UHFFFAOYSA-N
XLogP2.62
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
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 (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 9167143) is (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is LWNFRGAQWRUAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13-3-8-17(11-14(13)2)27(24,25)19-10-9-18(21)26-12-15-4-6-16(7-5-15)20(22)23/h3-8,11,19H,9-10,12H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
(4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 392.43 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 9167143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).