2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide

C21H26N2O3S2 — CID 1072632

IUPAC2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
SMILESCSc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H26N2O3S2/c1-27-20-8-4-3-7-19(20)21(24)22-14-13-17-9-11-18(12-10-17)28(25,26)23-15-5-2-6-16-23/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,22,24)
InChIKeyIIIISBBIMGFDBD-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.56
Rot. Bonds7

About 2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide

2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide (PubChem CID 1072632) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
PubChem CID1072632
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
SMILESCSc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H26N2O3S2/c1-27-20-8-4-3-7-19(20)21(24)22-14-13-17-9-11-18(12-10-17)28(25,26)23-15-5-2-6-16-23/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,22,24)
InChIKeyIIIISBBIMGFDBD-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide (CID 1072632) is 2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide is CSc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide?
The InChIKey is IIIISBBIMGFDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-27-20-8-4-3-7-19(20)21(24)22-14-13-17-9-11-18(12-10-17)28(25,26)23-15-5-2-6-16-23/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,22,24).
What are the key properties of 2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide?
2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide has a molecular weight of 418.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 1072632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).