3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide

C16H16N2O5S — CID 3425068

IUPAC3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H16N2O5S/c1-12-5-7-15(8-6-12)24(22,23)10-9-16(19)17-13-3-2-4-14(11-13)18(20)21/h2-8,11H,9-10H2,1H3,(H,17,19)
InChIKeyGLKSTKBJIBVKEJ-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.71
Rot. Bonds6

About 3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide

3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide (PubChem CID 3425068) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide
PubChem CID3425068
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H16N2O5S/c1-12-5-7-15(8-6-12)24(22,23)10-9-16(19)17-13-3-2-4-14(11-13)18(20)21/h2-8,11H,9-10H2,1H3,(H,17,19)
InChIKeyGLKSTKBJIBVKEJ-UHFFFAOYSA-N
XLogP2.71
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide (CID 3425068) is 3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide?
The InChIKey is GLKSTKBJIBVKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-12-5-7-15(8-6-12)24(22,23)10-9-16(19)17-13-3-2-4-14(11-13)18(20)21/h2-8,11H,9-10H2,1H3,(H,17,19).
What are the key properties of 3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide?
3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide has a molecular weight of 348.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 3425068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).