2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

C21H26N2O3S2 — CID 7926182

IUPAC2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1cccc(CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C21H26N2O3S2/c1-17-7-5-8-18(13-17)15-27-16-21(24)22-19-9-6-10-20(14-19)28(25,26)23-11-3-2-4-12-23/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,22,24)
InChIKeyVHMGNQBGPDNOPX-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.04
Rot. Bonds7

About 2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 7926182) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID7926182
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1cccc(CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C21H26N2O3S2/c1-17-7-5-8-18(13-17)15-27-16-21(24)22-19-9-6-10-20(14-19)28(25,26)23-11-3-2-4-12-23/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,22,24)
InChIKeyVHMGNQBGPDNOPX-UHFFFAOYSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 112781729
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 31766906
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 126190698
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-(3-methylphenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9415053
N-(3-ethylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 42996600
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8967393
4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 9415015
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 7926182) is 2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is Cc1cccc(CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is VHMGNQBGPDNOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-17-7-5-8-18(13-17)15-27-16-21(24)22-19-9-6-10-20(14-19)28(25,26)23-11-3-2-4-12-23/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,22,24).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 418.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 7926182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).