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

C41H42ClNO3S — CID 174552844

IUPAC3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide
SMILESCCCCc1cc(S(=O)CC(C)C)c(C)c(C(=O)Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2Cl)c1O
InChIInChI=1S/C41H42ClNO3S/c1-5-6-16-30-25-37(47(46)27-28(2)3)29(4)38(39(30)44)40(45)43-36-24-23-34(26-35(36)42)41(31-17-10-7-11-18-31,32-19-12-8-13-20-32)33-21-14-9-15-22-33/h7-15,17-26,28,44H,5-6,16,27H2,1-4H3,(H,43,45)
InChIKeyRVNFRZAEUBGDOM-UHFFFAOYSA-N
MW664.31 g/mol
LogP10.10
Rot. Bonds12

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

3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide (PubChem CID 174552844) has the molecular formula C41H42ClNO3S and a molecular weight of 664.31 g/mol. Its IUPAC name is 3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide.

Molecular Properties

Compound Name3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide
PubChem CID174552844
Molecular FormulaC41H42ClNO3S
Molecular Weight664.31 g/mol
Exact Mass663.26
IUPAC Name3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide
SMILESCCCCc1cc(S(=O)CC(C)C)c(C)c(C(=O)Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2Cl)c1O
InChIInChI=1S/C41H42ClNO3S/c1-5-6-16-30-25-37(47(46)27-28(2)3)29(4)38(39(30)44)40(45)43-36-24-23-34(26-35(36)42)41(31-17-10-7-11-18-31,32-19-12-8-13-20-32)33-21-14-9-15-22-33/h7-15,17-26,28,44H,5-6,16,27H2,1-4H3,(H,43,45)
InChIKeyRVNFRZAEUBGDOM-UHFFFAOYSA-N
XLogP10.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.31
LogP ≤ 510.10
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-2-hydroxy-6-methyl-5-methylsulfinyl-N-(2-methyl-4-tritylphenyl)benzamide
CID 174552808
3,5-ditert-butyl-N-(2-chloro-4-tritylphenyl)-2,6-dihydroxybenzamide
CID 174538499
3,5-ditert-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxybenzamide
CID 175256591
5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide
CID 57432688
3-tert-butyl-5-chloro-N-(2-chloro-4-methylphenyl)-2-hydroxy-6-methylbenzamide
CID 118641906
5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate
CID 59191196
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 162581890
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide
CID 57432686
N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide
CID 21314057
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
N-(6-butyl-2-oxo-1H-pyridin-3-yl)benzamide
CID 19012358
2-butyl-4-(2-phenylpropan-2-yl)-6-propylphenol
CID 66879504

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide?
The IUPAC name of 3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide (CID 174552844) is 3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide.
What is the SMILES notation for 3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide?
The canonical SMILES for 3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide is CCCCc1cc(S(=O)CC(C)C)c(C)c(C(=O)Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2Cl)c1O.
What is the InChIKey of 3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide?
The InChIKey is RVNFRZAEUBGDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClNO3S/c1-5-6-16-30-25-37(47(46)27-28(2)3)29(4)38(39(30)44)40(45)43-36-24-23-34(26-35(36)42)41(31-17-10-7-11-18-31,32-19-12-8-13-20-32)33-21-14-9-15-22-33/h7-15,17-26,28,44H,5-6,16,27H2,1-4H3,(H,43,45).
What are the key properties of 3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide?
3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide has a molecular weight of 664.31 g/mol, XLogP of 10.10, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxy-6-methyl-5-(2-methylpropylsulfinyl)benzamide is sourced from PubChem (CID 174552844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).