1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one

C26H25NO6S — CID 167592957

IUPAC1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one
SMILESCc1ccc(CC(=O)CCS(=O)(=O)c2ccccc2C(=O)CCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H25NO6S/c1-19-6-8-21(9-7-19)18-23(28)16-17-34(32,33)26-5-3-2-4-24(26)25(29)15-12-20-10-13-22(14-11-20)27(30)31/h2-11,13-14H,12,15-18H2,1H3
InChIKeyCGLSWHFJLBISRP-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.69
Rot. Bonds11

About 1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one

1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one (PubChem CID 167592957) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one
PubChem CID167592957
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one
SMILESCc1ccc(CC(=O)CCS(=O)(=O)c2ccccc2C(=O)CCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H25NO6S/c1-19-6-8-21(9-7-19)18-23(28)16-17-34(32,33)26-5-3-2-4-24(26)25(29)15-12-20-10-13-22(14-11-20)27(30)31/h2-11,13-14H,12,15-18H2,1H3
InChIKeyCGLSWHFJLBISRP-UHFFFAOYSA-N
XLogP4.69
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
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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Related Compounds

4-[2-[3-(3-chlorophenyl)propanoyl]phenyl]sulfonyl-1-(4-hydroxyphenyl)butan-2-one;4-[2-(2-cyclopentylacetyl)phenyl]sulfonyl-1-(4-hydroxyphenyl)butan-2-one;1-(4-hydroxyphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one;2-[4-(4-hydroxyphenyl)-3-oxobutyl]sulfonyl-N-(2-methylpropyl)benzamide;2-[4-(4-hydroxyphenyl)-3-oxobutyl]sulfonyl-N-propan-2-ylbenzamide
CID 161138569
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one
CID 153439947
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789
3-(4-nitrophenyl)propanoate
CID 6923582
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
1-(2-bromo-5-methylphenyl)-2-(4-nitrophenyl)ethanone
CID 81110987
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one?
The IUPAC name of 1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one (CID 167592957) is 1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one?
The canonical SMILES for 1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one is Cc1ccc(CC(=O)CCS(=O)(=O)c2ccccc2C(=O)CCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one?
The InChIKey is CGLSWHFJLBISRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-19-6-8-21(9-7-19)18-23(28)16-17-34(32,33)26-5-3-2-4-24(26)25(29)15-12-20-10-13-22(14-11-20)27(30)31/h2-11,13-14H,12,15-18H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one?
1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one has a molecular weight of 479.55 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one is sourced from PubChem (CID 167592957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).