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

C15H18N2O6S — CID 168537998

IUPACN-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1NS(C)(=O)=O
InChIInChI=1S/C15H18N2O6S/c1-9-7-10(5-6-12(9)17-24(4,20)21)16-8-11-13(18)22-15(2,3)23-14(11)19/h5-8,16-17H,1-4H3
InChIKeyFVDFUWYXPKCQPF-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.50
Rot. Bonds4

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

N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide (PubChem CID 168537998) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide
PubChem CID168537998
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC NameN-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1NS(C)(=O)=O
InChIInChI=1S/C15H18N2O6S/c1-9-7-10(5-6-12(9)17-24(4,20)21)16-8-11-13(18)22-15(2,3)23-14(11)19/h5-8,16-17H,1-4H3
InChIKeyFVDFUWYXPKCQPF-UHFFFAOYSA-N
XLogP1.50
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.50
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 N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide (CID 168537998) is N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide is Cc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide?
The InChIKey is FVDFUWYXPKCQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-9-7-10(5-6-12(9)17-24(4,20)21)16-8-11-13(18)22-15(2,3)23-14(11)19/h5-8,16-17H,1-4H3.
What are the key properties of N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide?
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide has a molecular weight of 354.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 168537998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).