methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate

C16H16N2O6S — CID 2915458

IUPACmethyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O6S/c1-10-4-6-12(16(19)24-3)8-14(10)17-25(22,23)13-7-5-11(2)15(9-13)18(20)21/h4-9,17H,1-3H3
InChIKeyPHOUKODAUMRZRQ-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.80
Rot. Bonds5

About methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate

methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 2915458) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
PubChem CID2915458
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Namemethyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O6S/c1-10-4-6-12(16(19)24-3)8-14(10)17-25(22,23)13-7-5-11(2)15(9-13)18(20)21/h4-9,17H,1-3H3
InChIKeyPHOUKODAUMRZRQ-UHFFFAOYSA-N
XLogP2.80
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.80
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 methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate (CID 2915458) is methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is PHOUKODAUMRZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-10-4-6-12(16(19)24-3)8-14(10)17-25(22,23)13-7-5-11(2)15(9-13)18(20)21/h4-9,17H,1-3H3.
What are the key properties of methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 364.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2915458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).