N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide

C27H39NO2S — CID 14479947

IUPACN-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H39NO2S/c1-19(2)28(18-20-12-10-9-11-13-20)24(29)14-15-31-21-16-22(26(3,4)5)25(30)23(17-21)27(6,7)8/h9-13,16-17,19,30H,14-15,18H2,1-8H3
InChIKeyRJCBALYRHFPOCX-UHFFFAOYSA-N
MW441.68 g/mol
LogP6.91
Rot. Bonds7

About N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide

N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide (PubChem CID 14479947) has the molecular formula C27H39NO2S and a molecular weight of 441.68 g/mol. Its IUPAC name is N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide
PubChem CID14479947
Molecular FormulaC27H39NO2S
Molecular Weight441.68 g/mol
Exact Mass441.27
IUPAC NameN-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H39NO2S/c1-19(2)28(18-20-12-10-9-11-13-20)24(29)14-15-31-21-16-22(26(3,4)5)25(30)23(17-21)27(6,7)8/h9-13,16-17,19,30H,14-15,18H2,1-8H3
InChIKeyRJCBALYRHFPOCX-UHFFFAOYSA-N
XLogP6.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide?
The IUPAC name of N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide (CID 14479947) is N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide is CC(C)N(Cc1ccccc1)C(=O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is RJCBALYRHFPOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2S/c1-19(2)28(18-20-12-10-9-11-13-20)24(29)14-15-31-21-16-22(26(3,4)5)25(30)23(17-21)27(6,7)8/h9-13,16-17,19,30H,14-15,18H2,1-8H3.
What are the key properties of N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide?
N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 441.68 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 14479947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).