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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Related Compounds

N-(4-(((4-Methylphenyl)sulfonyl)amino)-3-nitrophenyl)acetamide
CID 3091011
N-(4-(4-Nitrobenzene-1-sulfonyl)phenyl)acetamide
CID 232557
N-(3-methylphenyl)-3-(phenylsulfonyl)propanamide
CID 716755
N~2~-[(4-methylphenyl)sulfonyl]-N~1~-(3-nitrophenyl)glycinamide
CID 893116
1-[({[(4-Methylphenyl)sulfonyl]amino}carbonyl)amino]-3-nitrobenzene
CID 821120
2-(4-methylphenyl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 977816
N-{3-[methyl(methylsulfonyl)amino]phenyl}-3-[(4-methylphenyl)thio]propanamide
CID 1306784
N-[3-(acetylamino)phenyl]-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 1320228
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
CID 1337443
N-(2-methyl-3-nitrophenyl)-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2904360
N-{3-[methyl(methylsulfonyl)amino]phenyl}-2-[(4-methylphenyl)sulfanyl]propanamide
CID 2947386
N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide
CID 4051043

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).