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

C17H22N2O6S — CID 17138426

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C17H22N2O6S/c1-5-19(6-2)26(22,23)13-9-7-12(8-10-13)18-11-14-15(20)24-17(3,4)25-16(14)21/h7-11,18H,5-6H2,1-4H3
InChIKeyDGYFSRGYYILZAP-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.85
Rot. Bonds6

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

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide (PubChem CID 17138426) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide
PubChem CID17138426
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C17H22N2O6S/c1-5-19(6-2)26(22,23)13-9-7-12(8-10-13)18-11-14-15(20)24-17(3,4)25-16(14)21/h7-11,18H,5-6H2,1-4H3
InChIKeyDGYFSRGYYILZAP-UHFFFAOYSA-N
XLogP1.85
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide (CID 17138426) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide?
The InChIKey is DGYFSRGYYILZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-5-19(6-2)26(22,23)13-9-7-12(8-10-13)18-11-14-15(20)24-17(3,4)25-16(14)21/h7-11,18H,5-6H2,1-4H3.
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-diethylbenzenesulfonamide has a molecular weight of 382.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 17138426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).