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

C20H20N2O7S — CID 168538831

IUPAC3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)cc1
InChIInChI=1S/C20H20N2O7S/c1-20(2)28-18(23)17(19(24)29-20)12-21-14-5-4-6-16(11-14)30(25,26)22-13-7-9-15(27-3)10-8-13/h4-12,21-22H,1-3H3
InChIKeySAPFIFLUIPMNFH-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.63
Rot. Bonds6

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

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 168538831) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID168538831
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)cc1
InChIInChI=1S/C20H20N2O7S/c1-20(2)28-18(23)17(19(24)29-20)12-21-14-5-4-6-16(11-14)30(25,26)22-13-7-9-15(27-3)10-8-13/h4-12,21-22H,1-3H3
InChIKeySAPFIFLUIPMNFH-UHFFFAOYSA-N
XLogP2.63
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
CID 168538130
3-methoxy-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 5156929
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide
CID 168540878
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3,3-dimethylbutanamide
CID 38765461
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4213453
ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate
CID 8811221
ethyl N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamate
CID 7908123
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
CID 3500250
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
2-(carbamoylamino)-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 18168699

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide (CID 168538831) is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)cc1.
What is the InChIKey of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is SAPFIFLUIPMNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-20(2)28-18(23)17(19(24)29-20)12-21-14-5-4-6-16(11-14)30(25,26)22-13-7-9-15(27-3)10-8-13/h4-12,21-22H,1-3H3.
What are the key properties of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide?
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 432.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 168538831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).