2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

C18H22N2O2S2 — CID 4779999

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCc1cc(C)cc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1
InChIInChI=1S/C18H22N2O2S2/c1-14-9-15(2)11-16(10-14)13-23-18-6-5-17(12-19-18)24(21,22)20-7-3-4-8-20/h5-6,9-12H,3-4,7-8,13H2,1-2H3
InChIKeyUYRVDTWNXBXGOF-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.78
Rot. Bonds5

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 4779999) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID4779999
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCc1cc(C)cc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1
InChIInChI=1S/C18H22N2O2S2/c1-14-9-15(2)11-16(10-14)13-23-18-6-5-17(12-19-18)24(21,22)20-7-3-4-8-20/h5-6,9-12H,3-4,7-8,13H2,1-2H3
InChIKeyUYRVDTWNXBXGOF-UHFFFAOYSA-N
XLogP3.78
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (CID 4779999) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is Cc1cc(C)cc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is UYRVDTWNXBXGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-14-9-15(2)11-16(10-14)13-23-18-6-5-17(12-19-18)24(21,22)20-7-3-4-8-20/h5-6,9-12H,3-4,7-8,13H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 362.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 4779999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).