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

C19H18N2O6S — CID 17138401

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide
SMILESCC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C19H18N2O6S/c1-19(2)26-17(22)16(18(23)27-19)12-20-13-8-10-15(11-9-13)28(24,25)21-14-6-4-3-5-7-14/h3-12,20-21H,1-2H3
InChIKeyITUXJLCRYYPQHR-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.62
Rot. Bonds5

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

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide (PubChem CID 17138401) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide
PubChem CID17138401
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide
SMILESCC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C19H18N2O6S/c1-19(2)26-17(22)16(18(23)27-19)12-20-13-8-10-15(11-9-13)28(24,25)21-14-6-4-3-5-7-14/h3-12,20-21H,1-2H3
InChIKeyITUXJLCRYYPQHR-UHFFFAOYSA-N
XLogP2.62
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
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-phenylbenzenesulfonamide?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide (CID 17138401) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide is CC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2)C(=O)O1.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide?
The InChIKey is ITUXJLCRYYPQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-19(2)26-17(22)16(18(23)27-19)12-20-13-8-10-15(11-9-13)28(24,25)21-14-6-4-3-5-7-14/h3-12,20-21H,1-2H3.
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-phenylbenzenesulfonamide has a molecular weight of 402.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 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-phenylbenzenesulfonamide is sourced from PubChem (CID 17138401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).