5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide

C18H20N2O4S — CID 144504712

IUPAC5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide
SMILESCc1cc(CCC(=O)NS)cc(C)c1Oc1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C18H20N2O4S/c1-10-7-12(3-6-16(22)20-25)8-11(2)17(10)24-13-4-5-15(21)14(9-13)18(19)23/h4-5,7-9,21,25H,3,6H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyWFCDDXCPWZBOPX-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.79
Rot. Bonds6

About 5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide

5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide (PubChem CID 144504712) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide
PubChem CID144504712
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide
SMILESCc1cc(CCC(=O)NS)cc(C)c1Oc1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C18H20N2O4S/c1-10-7-12(3-6-16(22)20-25)8-11(2)17(10)24-13-4-5-15(21)14(9-13)18(19)23/h4-5,7-9,21,25H,3,6H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyWFCDDXCPWZBOPX-UHFFFAOYSA-N
XLogP2.79
TPSA101.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylpropanamide
CID 123525070
5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide
CID 144504692
ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfanylpropanamide
CID 144504663
N-benzyl-5-[2-ethyl-4-[3-(2-hydroxyethylamino)-3-oxopropyl]-6-methylphenoxy]-2-hydroxybenzamide
CID 123373893
4-(2,6-dimethyl-4-propylphenoxy)-2-methylphenol
CID 144504856
3-[4-(4-methoxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfonylpropanamide
CID 123164997
N-(2-ethoxyethyl)-3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]propanamide
CID 123574671
5-(4-amino-2,6-dimethylphenoxy)-N-benzyl-2-hydroxybenzamide
CID 59041777
3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-(2-propoxyethyl)propanamide
CID 123425395
2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid
CID 143425304
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide
CID 144504914

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide?
The IUPAC name of 5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide (CID 144504712) is 5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide?
The canonical SMILES for 5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide is Cc1cc(CCC(=O)NS)cc(C)c1Oc1ccc(O)c(C(N)=O)c1.
What is the InChIKey of 5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide?
The InChIKey is WFCDDXCPWZBOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-10-7-12(3-6-16(22)20-25)8-11(2)17(10)24-13-4-5-15(21)14(9-13)18(19)23/h4-5,7-9,21,25H,3,6H2,1-2H3,(H2,19,23)(H,20,22).
What are the key properties of 5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide?
5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide has a molecular weight of 360.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide is sourced from PubChem (CID 144504712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).