2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide

C22H27ClN2OS2 — CID 19000415

IUPAC2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide
SMILESCC(c1ccccn1)N(C)C(=O)CSC1CCCCC1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2OS2/c1-16(19-7-5-6-14-24-19)25(2)22(26)15-27-20-8-3-4-9-21(20)28-18-12-10-17(23)11-13-18/h5-7,10-14,16,20-21H,3-4,8-9,15H2,1-2H3
InChIKeyRTNBLBIXTFKAJK-UHFFFAOYSA-N
MW435.06 g/mol
LogP6.09
Rot. Bonds7

About 2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide

2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide (PubChem CID 19000415) has the molecular formula C22H27ClN2OS2 and a molecular weight of 435.06 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide
PubChem CID19000415
Molecular FormulaC22H27ClN2OS2
Molecular Weight435.06 g/mol
Exact Mass434.13
IUPAC Name2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide
SMILESCC(c1ccccn1)N(C)C(=O)CSC1CCCCC1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2OS2/c1-16(19-7-5-6-14-24-19)25(2)22(26)15-27-20-8-3-4-9-21(20)28-18-12-10-17(23)11-13-18/h5-7,10-14,16,20-21H,3-4,8-9,15H2,1-2H3
InChIKeyRTNBLBIXTFKAJK-UHFFFAOYSA-N
XLogP6.09
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.06
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide (CID 19000415) is 2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide is CC(c1ccccn1)N(C)C(=O)CSC1CCCCC1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide?
The InChIKey is RTNBLBIXTFKAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2OS2/c1-16(19-7-5-6-14-24-19)25(2)22(26)15-27-20-8-3-4-9-21(20)28-18-12-10-17(23)11-13-18/h5-7,10-14,16,20-21H,3-4,8-9,15H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide?
2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide has a molecular weight of 435.06 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 19000415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).