2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

C22H28N2O3S2 — CID 126190698

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C22H28N2O3S2/c1-17-12-18(2)14-19(13-17)15-28-16-22(25)23-20-6-8-21(9-7-20)29(26,27)24-10-4-3-5-11-24/h6-9,12-14H,3-5,10-11,15-16H2,1-2H3,(H,23,25)
InChIKeyGSCCOVAKBVVJQO-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.35
Rot. Bonds7

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 126190698) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID126190698
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C22H28N2O3S2/c1-17-12-18(2)14-19(13-17)15-28-16-22(25)23-20-6-8-21(9-7-20)29(26,27)24-10-4-3-5-11-24/h6-9,12-14H,3-5,10-11,15-16H2,1-2H3,(H,23,25)
InChIKeyGSCCOVAKBVVJQO-UHFFFAOYSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 126331771
2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926182
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757
N-(4-acetamidophenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 31549286
2-(2-methylpropylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2425954
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
CID 31054307
2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 2230214
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide
CID 1176176
N-(3,5-dimethylphenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 875236

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (CID 126190698) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is GSCCOVAKBVVJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-17-12-18(2)14-19(13-17)15-28-16-22(25)23-20-6-8-21(9-7-20)29(26,27)24-10-4-3-5-11-24/h6-9,12-14H,3-5,10-11,15-16H2,1-2H3,(H,23,25).
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 432.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 126190698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).