2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine

C18H20F2N2O3S2 — CID 60561377

IUPAC2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCc2ccc(OC(F)F)cc2)nc1)N1CCCCC1
InChIInChI=1S/C18H20F2N2O3S2/c19-18(20)25-15-6-4-14(5-7-15)13-26-17-9-8-16(12-21-17)27(23,24)22-10-2-1-3-11-22/h4-9,12,18H,1-3,10-11,13H2
InChIKeyBCKMBFAXICEFLR-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.15
Rot. Bonds7

About 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine

2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine (PubChem CID 60561377) has the molecular formula C18H20F2N2O3S2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
PubChem CID60561377
Molecular FormulaC18H20F2N2O3S2
Molecular Weight414.50 g/mol
Exact Mass414.09
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCc2ccc(OC(F)F)cc2)nc1)N1CCCCC1
InChIInChI=1S/C18H20F2N2O3S2/c19-18(20)25-15-6-4-14(5-7-15)13-26-17-9-8-16(12-21-17)27(23,24)22-10-2-1-3-11-22/h4-9,12,18H,1-3,10-11,13H2
InChIKeyBCKMBFAXICEFLR-UHFFFAOYSA-N
XLogP4.15
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7561735
2-ethyl-5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18130725
1-(difluoromethyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzimidazole
CID 24630092
5-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 24649677
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 134029023
5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 36807211
1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969543
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 30117066

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine (CID 60561377) is 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine is O=S(=O)(c1ccc(SCc2ccc(OC(F)F)cc2)nc1)N1CCCCC1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The InChIKey is BCKMBFAXICEFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O3S2/c19-18(20)25-15-6-4-14(5-7-15)13-26-17-9-8-16(12-21-17)27(23,24)22-10-2-1-3-11-22/h4-9,12,18H,1-3,10-11,13H2.
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine has a molecular weight of 414.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine is sourced from PubChem (CID 60561377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).