N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide

C17H20N2O5S — CID 135958144

IUPACN-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)N/N=C(/C)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C17H20N2O5S/c1-4-5-13-6-8-14(9-7-13)25(22,23)19-18-12(3)16-15(20)10-11(2)24-17(16)21/h6-10,19-20H,4-5H2,1-3H3/b18-12-
InChIKeyGWCDUUWOLMLMJX-PDGQHHTCSA-N
MW364.42 g/mol
LogP2.31
Rot. Bonds6

About N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide

N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide (PubChem CID 135958144) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide
PubChem CID135958144
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)N/N=C(/C)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C17H20N2O5S/c1-4-5-13-6-8-14(9-7-13)25(22,23)19-18-12(3)16-15(20)10-11(2)24-17(16)21/h6-10,19-20H,4-5H2,1-3H3/b18-12-
InChIKeyGWCDUUWOLMLMJX-PDGQHHTCSA-N
XLogP2.31
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.31
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

N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide
CID 135647841
4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 135958014
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 135426139
4-tert-butyl-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 135647807
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-phenylpropanamide
CID 135464797
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one
CID 136642667
N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-ethylbenzenesulfonamide
CID 135647665
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
5-chloro-2-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135412408
2-fluoro-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135496457

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide?
The IUPAC name of N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide (CID 135958144) is N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)N/N=C(/C)c2c(O)cc(C)oc2=O)cc1.
What is the InChIKey of N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide?
The InChIKey is GWCDUUWOLMLMJX-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-4-5-13-6-8-14(9-7-13)25(22,23)19-18-12(3)16-15(20)10-11(2)24-17(16)21/h6-10,19-20H,4-5H2,1-3H3/b18-12-.
What are the key properties of N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide?
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-propylbenzenesulfonamide is sourced from PubChem (CID 135958144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).