N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide

C27H41NO2S — CID 14986564

IUPACN-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide
SMILESCC(C)(C)c1cc(SCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H41NO2S/c1-25(2,3)21-12-20(13-22(24(21)30)26(4,5)6)31-8-7-23(29)28-27-14-17-9-18(15-27)11-19(10-17)16-27/h12-13,17-19,30H,7-11,14-16H2,1-6H3,(H,28,29)
InChIKeyJTMYDAVRJNOEJY-UHFFFAOYSA-N
MW443.70 g/mol
LogP6.55
Rot. Bonds5

About N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide

N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide (PubChem CID 14986564) has the molecular formula C27H41NO2S and a molecular weight of 443.70 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide
PubChem CID14986564
Molecular FormulaC27H41NO2S
Molecular Weight443.70 g/mol
Exact Mass443.29
IUPAC NameN-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide
SMILESCC(C)(C)c1cc(SCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H41NO2S/c1-25(2,3)21-12-20(13-22(24(21)30)26(4,5)6)31-8-7-23(29)28-27-14-17-9-18(15-27)11-19(10-17)16-27/h12-13,17-19,30H,7-11,14-16H2,1-6H3,(H,28,29)
InChIKeyJTMYDAVRJNOEJY-UHFFFAOYSA-N
XLogP6.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.70
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide?
The IUPAC name of N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide (CID 14986564) is N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide is CC(C)(C)c1cc(SCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(C)(C)C)c1O.
What is the InChIKey of N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide?
The InChIKey is JTMYDAVRJNOEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2S/c1-25(2,3)21-12-20(13-22(24(21)30)26(4,5)6)31-8-7-23(29)28-27-14-17-9-18(15-27)11-19(10-17)16-27/h12-13,17-19,30H,7-11,14-16H2,1-6H3,(H,28,29).
What are the key properties of N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide?
N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide has a molecular weight of 443.70 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 14986564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).