5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide

C26H28N2O5S — CID 144504692

IUPAC5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide
SMILESC=S(C)(=O)NC(=O)CCc1cc(C)c(Oc2ccc(O)c(C(=O)Nc3ccccc3)c2)c(C)c1
InChIInChI=1S/C26H28N2O5S/c1-17-14-19(10-13-24(30)28-34(3,4)32)15-18(2)25(17)33-21-11-12-23(29)22(16-21)26(31)27-20-8-6-5-7-9-20/h5-9,11-12,14-16,29H,3,10,13H2,1-2,4H3,(H,27,31)(H,28,30,32)
InChIKeyYLCWJOQDDHGAKA-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.36
Rot. Bonds8

About 5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide

5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide (PubChem CID 144504692) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide.

Molecular Properties

Compound Name5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide
PubChem CID144504692
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide
SMILESC=S(C)(=O)NC(=O)CCc1cc(C)c(Oc2ccc(O)c(C(=O)Nc3ccccc3)c2)c(C)c1
InChIInChI=1S/C26H28N2O5S/c1-17-14-19(10-13-24(30)28-34(3,4)32)15-18(2)25(17)33-21-11-12-23(29)22(16-21)26(31)27-20-8-6-5-7-9-20/h5-9,11-12,14-16,29H,3,10,13H2,1-2,4H3,(H,27,31)(H,28,30,32)
InChIKeyYLCWJOQDDHGAKA-UHFFFAOYSA-N
XLogP4.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[4-(6-hydroxy-3-oxohexyl)-2,6-diiodophenoxy]-N-phenylbenzamide
CID 159354151
5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide
CID 144504712
3-[4-(4-methoxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfonylpropanamide
CID 123164997
N-benzyl-5-[2-ethyl-4-[3-(2-hydroxyethylamino)-3-oxopropyl]-6-methylphenoxy]-2-hydroxybenzamide
CID 123373893
5-(4-amino-2,6-dimethylphenoxy)-N-benzyl-2-hydroxybenzamide
CID 59041777
N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide
CID 144504914
3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylpropanamide
CID 123525070
2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614253
4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;5-[2,6-diiodo-4-[3-(methanesulfonamido)-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide;2-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]-N-methylsulfonylacetamide;3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]-N-methylsulfonylpropanamide;N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-N,N-dimethylacetamide;methyl N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]carbamate
CID 158196925
N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide
CID 144504953
ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041708
2-hydroxy-5-pentyl-N-phenylbenzamide
CID 69463997

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide?
The IUPAC name of 5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide (CID 144504692) is 5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide.
What is the SMILES notation for 5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide?
The canonical SMILES for 5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide is C=S(C)(=O)NC(=O)CCc1cc(C)c(Oc2ccc(O)c(C(=O)Nc3ccccc3)c2)c(C)c1.
What is the InChIKey of 5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide?
The InChIKey is YLCWJOQDDHGAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-17-14-19(10-13-24(30)28-34(3,4)32)15-18(2)25(17)33-21-11-12-23(29)22(16-21)26(31)27-20-8-6-5-7-9-20/h5-9,11-12,14-16,29H,3,10,13H2,1-2,4H3,(H,27,31)(H,28,30,32).
What are the key properties of 5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide?
5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide has a molecular weight of 480.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide is sourced from PubChem (CID 144504692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).