(4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate

C16H16N2O6S — CID 1310063

IUPAC(4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6S/c1-12-2-8-15(9-3-12)25(22,23)17-10-16(19)24-11-13-4-6-14(7-5-13)18(20)21/h2-9,17H,10-11H2,1H3
InChIKeyMUULFGNAINMBHV-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.92
Rot. Bonds7

About (4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate

(4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 1310063) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID1310063
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name(4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6S/c1-12-2-8-15(9-3-12)25(22,23)17-10-16(19)24-11-13-4-6-14(7-5-13)18(20)21/h2-9,17H,10-11H2,1H3
InChIKeyMUULFGNAINMBHV-UHFFFAOYSA-N
XLogP1.92
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.92
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 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 1310063) is (4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is MUULFGNAINMBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-12-2-8-15(9-3-12)25(22,23)17-10-16(19)24-11-13-4-6-14(7-5-13)18(20)21/h2-9,17H,10-11H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
(4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 364.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 1310063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).