2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide

C21H26N2O3S2 — CID 4789030

IUPAC2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1
InChIInChI=1S/C21H26N2O3S2/c1-16-6-9-18(10-7-16)27-15-21(24)22-20-14-19(11-8-17(20)2)28(25,26)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24)
InChIKeyCYYVWQMWMLYPHN-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.21
Rot. Bonds6

About 2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide

2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4789030) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID4789030
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1
InChIInChI=1S/C21H26N2O3S2/c1-16-6-9-18(10-7-16)27-15-21(24)22-20-14-19(11-8-17(20)2)28(25,26)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24)
InChIKeyCYYVWQMWMLYPHN-UHFFFAOYSA-N
XLogP4.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 4789030) is 2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is CYYVWQMWMLYPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-16-6-9-18(10-7-16)27-15-21(24)22-20-14-19(11-8-17(20)2)28(25,26)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 418.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4789030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).