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

C14H14N2O5S — CID 172958474

IUPACN-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide
SMILESCC1=CC(=O)C(/C(C)=N/NS(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C14H14N2O5S/c1-9-8-12(17)13(14(18)21-9)10(2)15-16-22(19,20)11-6-4-3-5-7-11/h3-8,13,16H,1-2H3/b15-10+
InChIKeyRWSZWWYVCVSBAZ-XNTDXEJSSA-N
MW322.34 g/mol
LogP0.99
Rot. Bonds4

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

N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide (PubChem CID 172958474) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide
PubChem CID172958474
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC NameN-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide
SMILESCC1=CC(=O)C(/C(C)=N/NS(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C14H14N2O5S/c1-9-8-12(17)13(14(18)21-9)10(2)15-16-22(19,20)11-6-4-3-5-7-11/h3-8,13,16H,1-2H3/b15-10+
InChIKeyRWSZWWYVCVSBAZ-XNTDXEJSSA-N
XLogP0.99
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.99
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-cyclopropylethylideneamino]benzenesulfonamide
CID 6012000
4-[1-[(3R)-6-methyl-2,4-dioxopyran-3-yl]ethylideneamino]benzenesulfonamide
CID 822535
N-[(Z)-3-oxobutan-2-ylideneamino]benzenesulfonamide
CID 6371801
N-[(Z)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]benzenesulfonamide
CID 136656380
N-[(E)-1-phenylpropan-2-ylideneamino]benzenesulfonamide
CID 6024273
N-[1-(4-phenylphenyl)ethylideneamino]benzenesulfonamide
CID 4640439
N-[(Z)-1-cyclopropylethylideneamino]-4-methylbenzenesulfonamide
CID 6390629
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
N-[(E)-1-(benzenesulfonyl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 137357878
N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide
CID 87278661
N-[1-(4-bromophenyl)ethylideneamino]benzenesulfonamide
CID 5000888
N-[(Z)-(1-cyclopropyl-2-methylpropylidene)amino]benzenesulfonamide
CID 177489049

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide (CID 172958474) is N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide is CC1=CC(=O)C(/C(C)=N/NS(=O)(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is RWSZWWYVCVSBAZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-9-8-12(17)13(14(18)21-9)10(2)15-16-22(19,20)11-6-4-3-5-7-11/h3-8,13,16H,1-2H3/b15-10+.
What are the key properties of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide?
N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide has a molecular weight of 322.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 172958474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).