2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine

C18H21FN2O3S2 — CID 7759461

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
SMILESCOc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1F
InChIInChI=1S/C18H21FN2O3S2/c1-24-17-7-5-14(11-16(17)19)13-25-18-8-6-15(12-20-18)26(22,23)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10,13H2,1H3
InChIKeyMRZSZQGFUFYLHE-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.70
Rot. Bonds6

About 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine (PubChem CID 7759461) has the molecular formula C18H21FN2O3S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
PubChem CID7759461
Molecular FormulaC18H21FN2O3S2
Molecular Weight396.51 g/mol
Exact Mass396.10
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
SMILESCOc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1F
InChIInChI=1S/C18H21FN2O3S2/c1-24-17-7-5-14(11-16(17)19)13-25-18-8-6-15(12-20-18)26(22,23)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10,13H2,1H3
InChIKeyMRZSZQGFUFYLHE-UHFFFAOYSA-N
XLogP3.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine (CID 7759461) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine is COc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The InChIKey is MRZSZQGFUFYLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S2/c1-24-17-7-5-14(11-16(17)19)13-25-18-8-6-15(12-20-18)26(22,23)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10,13H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine has a molecular weight of 396.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine is sourced from PubChem (CID 7759461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).