N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide

C15H14N2O6S — CID 2142169

IUPACN-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O6S/c1-11-2-8-14(9-3-11)24(21,22)16-15(18)10-23-13-6-4-12(5-7-13)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyPIRZCCKTWONEQW-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.79
Rot. Bonds6

About N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide

N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide (PubChem CID 2142169) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide
PubChem CID2142169
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC NameN-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O6S/c1-11-2-8-14(9-3-11)24(21,22)16-15(18)10-23-13-6-4-12(5-7-13)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyPIRZCCKTWONEQW-UHFFFAOYSA-N
XLogP1.79
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.79
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 N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide (CID 2142169) is N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide is Cc1ccc(S(=O)(=O)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide?
The InChIKey is PIRZCCKTWONEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-11-2-8-14(9-3-11)24(21,22)16-15(18)10-23-13-6-4-12(5-7-13)17(19)20/h2-9H,10H2,1H3,(H,16,18).
What are the key properties of N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide?
N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide has a molecular weight of 350.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 2142169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).