4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide

C24H33NO2S — CID 22486809

IUPAC4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C24H33NO2S/c1-23(2,3)19-13-18(14-20(21(19)26)24(4,5)6)28-15-16-9-11-17(12-10-16)22(27)25(7)8/h9-14,26H,15H2,1-8H3
InChIKeyNPTQGNSPMQSBJL-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.98
Rot. Bonds4

About 4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide

4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide (PubChem CID 22486809) has the molecular formula C24H33NO2S and a molecular weight of 399.60 g/mol. Its IUPAC name is 4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide
PubChem CID22486809
Molecular FormulaC24H33NO2S
Molecular Weight399.60 g/mol
Exact Mass399.22
IUPAC Name4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C24H33NO2S/c1-23(2,3)19-13-18(14-20(21(19)26)24(4,5)6)28-15-16-9-11-17(12-10-16)22(27)25(7)8/h9-14,26H,15H2,1-8H3
InChIKeyNPTQGNSPMQSBJL-UHFFFAOYSA-N
XLogP5.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)benzamide
CID 78766467
4-tert-butyl-N,N,3-trimethylbenzamide
CID 118473510
2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol
CID 164682070
3-amino-4-tert-butyl-N,N-dimethylbenzamide
CID 19348783
2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol
CID 154105521
2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 15027735
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide
CID 78761799
4-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 7847490
N,N-dimethyl-4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 134010652
methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate
CID 58925292
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
4-[amino-(4-ethylphenyl)methyl]-N,N-dimethylbenzamide
CID 66820082

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide (CID 22486809) is 4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(CSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide?
The InChIKey is NPTQGNSPMQSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2S/c1-23(2,3)19-13-18(14-20(21(19)26)24(4,5)6)28-15-16-9-11-17(12-10-16)22(27)25(7)8/h9-14,26H,15H2,1-8H3.
What are the key properties of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide?
4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide has a molecular weight of 399.60 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 22486809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).