N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide

C15H14N2O5S — CID 138964828

IUPACN-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O5S/c1-11-3-9-14(10-4-11)23(21,22)16(2)15(18)12-5-7-13(8-6-12)17(19)20/h3-10H,1-2H3
InChIKeyMVAWLDZQJXLNAX-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.36
Rot. Bonds4

About N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide

N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide (PubChem CID 138964828) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
PubChem CID138964828
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC NameN-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O5S/c1-11-3-9-14(10-4-11)23(21,22)16(2)15(18)12-5-7-13(8-6-12)17(19)20/h3-10H,1-2H3
InChIKeyMVAWLDZQJXLNAX-UHFFFAOYSA-N
XLogP2.36
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide?
The IUPAC name of N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide (CID 138964828) is N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide.
What is the SMILES notation for N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide?
The canonical SMILES for N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide is Cc1ccc(S(=O)(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide?
The InChIKey is MVAWLDZQJXLNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-11-3-9-14(10-4-11)23(21,22)16(2)15(18)12-5-7-13(8-6-12)17(19)20/h3-10H,1-2H3.
What are the key properties of N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide?
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide has a molecular weight of 334.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide is sourced from PubChem (CID 138964828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).