2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide

C20H28ClNO2S — CID 71182645

IUPAC2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide
SMILESCC(C)(Sc1ccc(Cl)cc1)C(=O)NCCC1C[C@@H]2CC[C@@](O)(C1)C2
InChIInChI=1S/C20H28ClNO2S/c1-19(2,25-17-5-3-16(21)4-6-17)18(23)22-10-8-15-11-14-7-9-20(24,12-14)13-15/h3-6,14-15,24H,7-13H2,1-2H3,(H,22,23)/t14-,15?,20-/m0/s1
InChIKeyOQPMGFGDATWUDN-JVKDVLJSSA-N
MW381.97 g/mol
LogP4.66
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide

2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide (PubChem CID 71182645) has the molecular formula C20H28ClNO2S and a molecular weight of 381.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide
PubChem CID71182645
Molecular FormulaC20H28ClNO2S
Molecular Weight381.97 g/mol
Exact Mass381.15
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide
SMILESCC(C)(Sc1ccc(Cl)cc1)C(=O)NCCC1C[C@@H]2CC[C@@](O)(C1)C2
InChIInChI=1S/C20H28ClNO2S/c1-19(2,25-17-5-3-16(21)4-6-17)18(23)22-10-8-15-11-14-7-9-20(24,12-14)13-15/h3-6,14-15,24H,7-13H2,1-2H3,(H,22,23)/t14-,15?,20-/m0/s1
InChIKeyOQPMGFGDATWUDN-JVKDVLJSSA-N
XLogP4.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.97
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide (CID 71182645) is 2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide is CC(C)(Sc1ccc(Cl)cc1)C(=O)NCCC1C[C@@H]2CC[C@@](O)(C1)C2.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide?
The InChIKey is OQPMGFGDATWUDN-JVKDVLJSSA-N. The full InChI is InChI=1S/C20H28ClNO2S/c1-19(2,25-17-5-3-16(21)4-6-17)18(23)22-10-8-15-11-14-7-9-20(24,12-14)13-15/h3-6,14-15,24H,7-13H2,1-2H3,(H,22,23)/t14-,15?,20-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide?
2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide has a molecular weight of 381.97 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[2-[(1S,5S)-1-hydroxy-3-bicyclo[3.2.1]octanyl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 71182645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).