4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide

C14H13ClN2O5S — CID 135426139

IUPAC4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H13ClN2O5S/c1-8-7-12(18)13(14(19)22-8)9(2)16-17-23(20,21)11-5-3-10(15)4-6-11/h3-7,17-18H,1-2H3/b16-9+
InChIKeyIUPKTDRWAHQACU-CXUHLZMHSA-N
MW356.79 g/mol
LogP2.01
Rot. Bonds4

About 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide

4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide (PubChem CID 135426139) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
PubChem CID135426139
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC Name4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H13ClN2O5S/c1-8-7-12(18)13(14(19)22-8)9(2)16-17-23(20,21)11-5-3-10(15)4-6-11/h3-7,17-18H,1-2H3/b16-9+
InChIKeyIUPKTDRWAHQACU-CXUHLZMHSA-N
XLogP2.01
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 135958014
4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 135647807
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide
CID 135958144
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide
CID 135647841
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135607776
5-chloro-2-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135412408
4-chloro-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzenesulfonamide
CID 135679431
4-chloro-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]benzenesulfonamide
CID 135948718
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908
3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one
CID 135969026
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 170996892

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide (CID 135426139) is 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide is C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is IUPKTDRWAHQACU-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c1-8-7-12(18)13(14(19)22-8)9(2)16-17-23(20,21)11-5-3-10(15)4-6-11/h3-7,17-18H,1-2H3/b16-9+.
What are the key properties of 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide?
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide has a molecular weight of 356.79 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 135426139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).