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

C15H18N2O6S — CID 17138435

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C15H18N2O6S/c1-15(2)22-13(18)12(14(19)23-15)9-16-10-5-7-11(8-6-10)24(20,21)17(3)4/h5-9,16H,1-4H3
InChIKeyIROOOSMZFCPZRV-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.07
Rot. Bonds4

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

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 17138435) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide
PubChem CID17138435
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C15H18N2O6S/c1-15(2)22-13(18)12(14(19)23-15)9-16-10-5-7-11(8-6-10)24(20,21)17(3)4/h5-9,16H,1-4H3
InChIKeyIROOOSMZFCPZRV-UHFFFAOYSA-N
XLogP1.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.07
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-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide (CID 17138435) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide is CN(C)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-dimethylbenzenesulfonamide?
The InChIKey is IROOOSMZFCPZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-15(2)22-13(18)12(14(19)23-15)9-16-10-5-7-11(8-6-10)24(20,21)17(3)4/h5-9,16H,1-4H3.
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 354.38 g/mol, XLogP of 1.07, 4 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-dimethylbenzenesulfonamide is sourced from PubChem (CID 17138435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).