2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide

C36H43ClN6O13S2 — CID 68794191

IUPAC2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC1CCCO1
InChIInChI=1S/C20H23ClO7S.C16H20N6O6S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12;1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h7-8,12,18H,2-6,9-11H2,1H3;5-9,20H,1-4H3,(H2,17,18,19,21,24)
InChIKeyQFNUJXBTWURHQZ-UHFFFAOYSA-N
MW867.36 g/mol
LogP3.23
Rot. Bonds14

About 2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide

2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide (PubChem CID 68794191) has the molecular formula C36H43ClN6O13S2 and a molecular weight of 867.36 g/mol. Its IUPAC name is 2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide
PubChem CID68794191
Molecular FormulaC36H43ClN6O13S2
Molecular Weight867.36 g/mol
Exact Mass866.20
IUPAC Name2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC1CCCO1
InChIInChI=1S/C20H23ClO7S.C16H20N6O6S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12;1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h7-8,12,18H,2-6,9-11H2,1H3;5-9,20H,1-4H3,(H2,17,18,19,21,24)
InChIKeyQFNUJXBTWURHQZ-UHFFFAOYSA-N
XLogP3.23
TPSA255.66 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.36
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 67237279
2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane
CID 90395527
butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CID 87074097
2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CID 162565130
2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
CID 54455763
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 67709902
dimethyl 2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 26268965
3,5-dichloro-4-methoxy-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17361831
2-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133202124
methyl 2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoate
CID 102920398
1-(2-methoxyphenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 27734061
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8843784

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide (CID 68794191) is 2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide is COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC1CCCO1.
What is the InChIKey of 2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide?
The InChIKey is QFNUJXBTWURHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO7S.C16H20N6O6S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12;1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h7-8,12,18H,2-6,9-11H2,1H3;5-9,20H,1-4H3,(H2,17,18,19,21,24).
What are the key properties of 2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide?
2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide has a molecular weight of 867.36 g/mol, XLogP of 3.23, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 68794191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).