3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide

C22H23ClN2O2S — CID 46213307

IUPAC3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(Sc2ccc(Cl)cn2)c1
InChIInChI=1S/C22H23ClN2O2S/c23-17-4-5-19(24-12-17)28-18-3-1-2-14(8-18)21(26)25-20-15-6-13-7-16(20)11-22(27,9-13)10-15/h1-5,8,12-13,15-16,20,27H,6-7,9-11H2,(H,25,26)
InChIKeyPSUMBFZHDQORER-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.56
Rot. Bonds4

About 3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide

3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide (PubChem CID 46213307) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide
PubChem CID46213307
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(Sc2ccc(Cl)cn2)c1
InChIInChI=1S/C22H23ClN2O2S/c23-17-4-5-19(24-12-17)28-18-3-1-2-14(8-18)21(26)25-20-15-6-13-7-16(20)11-22(27,9-13)10-15/h1-5,8,12-13,15-16,20,27H,6-7,9-11H2,(H,25,26)
InChIKeyPSUMBFZHDQORER-UHFFFAOYSA-N
XLogP4.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide (CID 46213307) is 3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(Sc2ccc(Cl)cn2)c1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide?
The InChIKey is PSUMBFZHDQORER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c23-17-4-5-19(24-12-17)28-18-3-1-2-14(8-18)21(26)25-20-15-6-13-7-16(20)11-22(27,9-13)10-15/h1-5,8,12-13,15-16,20,27H,6-7,9-11H2,(H,25,26).
What are the key properties of 3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide?
3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide has a molecular weight of 414.96 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide is sourced from PubChem (CID 46213307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).