4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide

C14H14N2O5S — CID 822535

IUPAC4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide
SMILESCC1=CC(=O)[C@@H](/C(C)=N/c2ccc(S(N)(=O)=O)cc2)C(=O)O1
InChIInChI=1S/C14H14N2O5S/c1-8-7-12(17)13(14(18)21-8)9(2)16-10-3-5-11(6-4-10)22(15,19)20/h3-7,13H,1-2H3,(H2,15,19,20)/b16-9+/t13-/m1/s1
InChIKeyRVYKCICDZXWWMA-BPKVKKHESA-N
MW322.34 g/mol
LogP1.07
Rot. Bonds3

About 4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide

4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide (PubChem CID 822535) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide
PubChem CID822535
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide
SMILESCC1=CC(=O)[C@@H](/C(C)=N/c2ccc(S(N)(=O)=O)cc2)C(=O)O1
InChIInChI=1S/C14H14N2O5S/c1-8-7-12(17)13(14(18)21-8)9(2)16-10-3-5-11(6-4-10)22(15,19)20/h3-7,13H,1-2H3,(H2,15,19,20)/b16-9+/t13-/m1/s1
InChIKeyRVYKCICDZXWWMA-BPKVKKHESA-N
XLogP1.07
TPSA115.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 172958474
4-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]benzenesulfonamide
CID 135408455
4-aminobenzenesulfonamide;2-(4-sulfamoylphenyl)guanidine
CID 69140999
N'-(4-sulfamoylphenyl)benzenecarboximidamide
CID 55159197
methane;4-methylbenzenesulfonamide
CID 66673954
bis(4-methylbenzenesulfonamide);selane
CID 173300479
4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonamide
CID 175543778
acetamide;4-aminobenzenesulfonamide
CID 175093651
4-isocyanatobenzenesulfonamide
CID 21494023
2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid
CID 143036031
4-[(5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
CID 794729
4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)benzenesulfonamide
CID 177382367

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide?
The IUPAC name of 4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide (CID 822535) is 4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide is CC1=CC(=O)[C@@H](/C(C)=N/c2ccc(S(N)(=O)=O)cc2)C(=O)O1.
What is the InChIKey of 4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide?
The InChIKey is RVYKCICDZXWWMA-BPKVKKHESA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-8-7-12(17)13(14(18)21-8)9(2)16-10-3-5-11(6-4-10)22(15,19)20/h3-7,13H,1-2H3,(H2,15,19,20)/b16-9+/t13-/m1/s1.
What are the key properties of 4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide?
4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide has a molecular weight of 322.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 822535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).