3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide

C39H39NO3S — CID 174552808

IUPAC3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide
SMILESCCCCc1cc(S(C)=O)c(C)c(C(=O)Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2C)c1O
InChIInChI=1S/C39H39NO3S/c1-5-6-16-29-26-35(44(4)43)28(3)36(37(29)41)38(42)40-34-24-23-33(25-27(34)2)39(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h7-15,17-26,41H,5-6,16H2,1-4H3,(H,40,42)
InChIKeyDTANALUKWBSWLG-UHFFFAOYSA-N
MW601.81 g/mol
LogP8.72
Rot. Bonds10

About 3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide

3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide (PubChem CID 174552808) has the molecular formula C39H39NO3S and a molecular weight of 601.81 g/mol. Its IUPAC name is 3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide.

Molecular Properties

Compound Name3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide
PubChem CID174552808
Molecular FormulaC39H39NO3S
Molecular Weight601.81 g/mol
Exact Mass601.27
IUPAC Name3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide
SMILESCCCCc1cc(S(C)=O)c(C)c(C(=O)Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2C)c1O
InChIInChI=1S/C39H39NO3S/c1-5-6-16-29-26-35(44(4)43)28(3)36(37(29)41)38(42)40-34-24-23-33(25-27(34)2)39(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h7-15,17-26,41H,5-6,16H2,1-4H3,(H,40,42)
InChIKeyDTANALUKWBSWLG-UHFFFAOYSA-N
XLogP8.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.81
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide
CID 174552844
3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 57432667
3,5-ditert-butyl-N-(2-chloro-4-tritylphenyl)-2,6-dihydroxybenzamide
CID 174538499
N-(6-butyl-2-oxo-1H-pyridin-3-yl)benzamide
CID 19012358
4-[(2,6-dihydroxybenzoyl)amino]-3-methylbenzoic acid
CID 107687790
2-butyl-4-(2-phenylpropan-2-yl)-6-propylphenol
CID 66879504
4-ethyl-N-(2-methylphenyl)-5-propylthiophene-2-carboxamide
CID 26914221
5-[3-methyl-2-[(2-methylphenyl)carbamoyl]phenyl]-2-oxopentanoic acid
CID 174658957
(2-heptadecylphenyl)carbamic acid
CID 71374202
4-tert-butyl-N-(2-methylphenyl)benzamide
CID 139185103
N-(2-ethyl-4-methylphenyl)benzamide
CID 174323635
N-(4-butyl-2-methylphenyl)-2-methylpropanamide
CID 86731579

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide?
The IUPAC name of 3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide (CID 174552808) is 3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide.
What is the SMILES notation for 3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide?
The canonical SMILES for 3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide is CCCCc1cc(S(C)=O)c(C)c(C(=O)Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2C)c1O.
What is the InChIKey of 3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide?
The InChIKey is DTANALUKWBSWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39NO3S/c1-5-6-16-29-26-35(44(4)43)28(3)36(37(29)41)38(42)40-34-24-23-33(25-27(34)2)39(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h7-15,17-26,41H,5-6,16H2,1-4H3,(H,40,42).
What are the key properties of 3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide?
3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide has a molecular weight of 601.81 g/mol, XLogP of 8.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide is sourced from PubChem (CID 174552808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).