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

C21H22N2O8S — CID 168538130

IUPACN-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c(OC)c1
InChIInChI=1S/C21H22N2O8S/c1-21(2)30-19(24)16(20(25)31-21)12-22-13-5-8-15(9-6-13)32(26,27)23-17-10-7-14(28-3)11-18(17)29-4/h5-12,22-23H,1-4H3
InChIKeyDWGHOSJEWMMNTP-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.64
Rot. Bonds7

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

N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide (PubChem CID 168538130) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
PubChem CID168538130
Molecular FormulaC21H22N2O8S
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC NameN-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c(OC)c1
InChIInChI=1S/C21H22N2O8S/c1-21(2)30-19(24)16(20(25)31-21)12-22-13-5-8-15(9-6-13)32(26,27)23-17-10-7-14(28-3)11-18(17)29-4/h5-12,22-23H,1-4H3
InChIKeyDWGHOSJEWMMNTP-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

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide
CID 168538831
N-(2,4-dimethoxyphenyl)-4-phenoxybenzenesulfonamide
CID 46764272
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 167861168
5-[(4-cyclopropylsulfonylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540429
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide
CID 168540878
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168537121
2-cyano-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 168521474
4-(benzenesulfonamido)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 126415575
4-cyclohexyl-N-(2,4-dimethoxyphenyl)benzenesulfonamide
CID 7940687
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-2-methylbutanamide
CID 21335908
N-(2,4-dimethoxyphenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 7586552

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide (CID 168538130) is N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The InChIKey is DWGHOSJEWMMNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S/c1-21(2)30-19(24)16(20(25)31-21)12-22-13-5-8-15(9-6-13)32(26,27)23-17-10-7-14(28-3)11-18(17)29-4/h5-12,22-23H,1-4H3.
What are the key properties of N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide 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 N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide is sourced from PubChem (CID 168538130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).