4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide

C21H22N2O8S — CID 168540878

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H22N2O8S/c1-21(2)30-19(24)14(20(25)31-21)12-22-15-10-17(29-4)18(11-16(15)28-3)32(26,27)23-13-8-6-5-7-9-13/h5-12,22-23H,1-4H3
InChIKeyNHAXNDHIHIRGKA-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.64
Rot. Bonds7

About 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide (PubChem CID 168540878) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide
PubChem CID168540878
Molecular FormulaC21H22N2O8S
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H22N2O8S/c1-21(2)30-19(24)14(20(25)31-21)12-22-15-10-17(29-4)18(11-16(15)28-3)32(26,27)23-13-8-6-5-7-9-13/h5-12,22-23H,1-4H3
InChIKeyNHAXNDHIHIRGKA-UHFFFAOYSA-N
XLogP2.64
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[2,5-dimethoxy-4-(phenylsulfamoyl)phenyl]formamide
CID 168651398
N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
CID 168538130
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide
CID 168538831
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538131
2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537991
[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
CID 168540888
5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540884
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168540518
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
CID 168537487

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide (CID 168540878) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide?
The InChIKey is NHAXNDHIHIRGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S/c1-21(2)30-19(24)14(20(25)31-21)12-22-15-10-17(29-4)18(11-16(15)28-3)32(26,27)23-13-8-6-5-7-9-13/h5-12,22-23H,1-4H3.
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide has a molecular weight of 462.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide is sourced from PubChem (CID 168540878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).