N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide

C30H29NO2S — CID 19753031

IUPACN-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCSc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1
InChIInChI=1S/C30H29NO2S/c1-21-11-9-12-22(2)29(21)31-28(32)17-10-18-34-25-19-26(23-13-5-3-6-14-23)30(33)27(20-25)24-15-7-4-8-16-24/h3-9,11-16,19-20,33H,10,17-18H2,1-2H3,(H,31,32)
InChIKeyWYBMVYBDFBZYSB-UHFFFAOYSA-N
MW467.63 g/mol
LogP7.85
Rot. Bonds8

About N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide

N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide (PubChem CID 19753031) has the molecular formula C30H29NO2S and a molecular weight of 467.63 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide
PubChem CID19753031
Molecular FormulaC30H29NO2S
Molecular Weight467.63 g/mol
Exact Mass467.19
IUPAC NameN-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCSc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1
InChIInChI=1S/C30H29NO2S/c1-21-11-9-12-22(2)29(21)31-28(32)17-10-18-34-25-19-26(23-13-5-3-6-14-23)30(33)27(20-25)24-15-7-4-8-16-24/h3-9,11-16,19-20,33H,10,17-18H2,1-2H3,(H,31,32)
InChIKeyWYBMVYBDFBZYSB-UHFFFAOYSA-N
XLogP7.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfonylpropanamide
CID 19753038
N-(2,6-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23861664
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
N-(3-hydroxyphenyl)-4-phenylsulfanylbutanamide
CID 129189701
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide
CID 31090336
N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 2542591
4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 18272553
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
N-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18903057
4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide
CID 4850739

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide (CID 19753031) is N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide is Cc1cccc(C)c1NC(=O)CCCSc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide?
The InChIKey is WYBMVYBDFBZYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2S/c1-21-11-9-12-22(2)29(21)31-28(32)17-10-18-34-25-19-26(23-13-5-3-6-14-23)30(33)27(20-25)24-15-7-4-8-16-24/h3-9,11-16,19-20,33H,10,17-18H2,1-2H3,(H,31,32).
What are the key properties of N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide?
N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide has a molecular weight of 467.63 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-(4-hydroxy-3,5-diphenylphenyl)sulfanylbutanamide is sourced from PubChem (CID 19753031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).