3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide

C23H30ClNO2S — CID 10319938

IUPAC3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide
SMILESCC(CCCC(C)(C)O)NC(=O)CCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C23H30ClNO2S/c1-17(7-6-16-23(2,3)27)25-22(26)15-10-18-8-4-5-9-21(18)28-20-13-11-19(24)12-14-20/h4-5,8-9,11-14,17,27H,6-7,10,15-16H2,1-3H3,(H,25,26)
InChIKeySKGKECOPSIPZHQ-UHFFFAOYSA-N
MW420.02 g/mol
LogP5.87
Rot. Bonds10

About 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide

3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide (PubChem CID 10319938) has the molecular formula C23H30ClNO2S and a molecular weight of 420.02 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide
PubChem CID10319938
Molecular FormulaC23H30ClNO2S
Molecular Weight420.02 g/mol
Exact Mass419.17
IUPAC Name3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide
SMILESCC(CCCC(C)(C)O)NC(=O)CCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C23H30ClNO2S/c1-17(7-6-16-23(2,3)27)25-22(26)15-10-18-8-4-5-9-21(18)28-20-13-11-19(24)12-14-20/h4-5,8-9,11-14,17,27H,6-7,10,15-16H2,1-3H3,(H,25,26)
InChIKeySKGKECOPSIPZHQ-UHFFFAOYSA-N
XLogP5.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.02
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide (CID 10319938) is 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide is CC(CCCC(C)(C)O)NC(=O)CCc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide?
The InChIKey is SKGKECOPSIPZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO2S/c1-17(7-6-16-23(2,3)27)25-22(26)15-10-18-8-4-5-9-21(18)28-20-13-11-19(24)12-14-20/h4-5,8-9,11-14,17,27H,6-7,10,15-16H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide?
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide has a molecular weight of 420.02 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide is sourced from PubChem (CID 10319938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).