N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide

C14H15NO5S — CID 86016968

IUPACN-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)C2C(=O)CCCC2=O)cc1
InChIInChI=1S/C14H15NO5S/c1-9-5-7-10(8-6-9)21(19,20)15-14(18)13-11(16)3-2-4-12(13)17/h5-8,13H,2-4H2,1H3,(H,15,18)
InChIKeyIVBHVMBOTKPCQA-UHFFFAOYSA-N
MW309.34 g/mol
LogP0.74
Rot. Bonds3

About N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide

N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide (PubChem CID 86016968) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide
PubChem CID86016968
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC NameN-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)C2C(=O)CCCC2=O)cc1
InChIInChI=1S/C14H15NO5S/c1-9-5-7-10(8-6-9)21(19,20)15-14(18)13-11(16)3-2-4-12(13)17/h5-8,13H,2-4H2,1H3,(H,15,18)
InChIKeyIVBHVMBOTKPCQA-UHFFFAOYSA-N
XLogP0.74
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylcyclohexanecarboxamide
CID 1350854
(2S)-1-acetyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 71475860
(4-methylphenyl)sulfonylurea;urea
CID 160676948
1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 916360
1-(4-methylphenyl)sulfonyl-3-pyrrolidin-1-ylurea
CID 23275206
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methylphenyl)sulfonylurea
CID 40596016
1-[(1R,2S)-2-hydroxycyclopentyl]-3-(4-methylphenyl)sulfonylurea
CID 40596528
2-methyl-1-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-4-oxo-6,7-dihydro-5H-indole-5-carboxamide
CID 4963196
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
3-amino-N-(4-methylphenyl)sulfonyl-2-oxoazetidine-1-carboxamide
CID 23322466
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide (CID 86016968) is N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)C2C(=O)CCCC2=O)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide?
The InChIKey is IVBHVMBOTKPCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9-5-7-10(8-6-9)21(19,20)15-14(18)13-11(16)3-2-4-12(13)17/h5-8,13H,2-4H2,1H3,(H,15,18).
What are the key properties of N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide?
N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide has a molecular weight of 309.34 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-2,6-dioxocyclohexane-1-carboxamide is sourced from PubChem (CID 86016968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).