2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine

C19H21ClN2O4S2 — CID 30117657

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCc2cc(Cl)cc3c2OCOC3)nc1)N1CCCCC1
InChIInChI=1S/C19H21ClN2O4S2/c20-16-8-14-11-25-13-26-19(14)15(9-16)12-27-18-5-4-17(10-21-18)28(23,24)22-6-2-1-3-7-22/h4-5,8-10H,1-3,6-7,11-13H2
InChIKeyRQEIOLHRYXPAQE-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.07
Rot. Bonds5

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine (PubChem CID 30117657) has the molecular formula C19H21ClN2O4S2 and a molecular weight of 440.97 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
PubChem CID30117657
Molecular FormulaC19H21ClN2O4S2
Molecular Weight440.97 g/mol
Exact Mass440.06
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCc2cc(Cl)cc3c2OCOC3)nc1)N1CCCCC1
InChIInChI=1S/C19H21ClN2O4S2/c20-16-8-14-11-25-13-26-19(14)15(9-16)12-27-18-5-4-17(10-21-18)28(23,24)22-6-2-1-3-7-22/h4-5,8-10H,1-3,6-7,11-13H2
InChIKeyRQEIOLHRYXPAQE-UHFFFAOYSA-N
XLogP4.07
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine with MolForge

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Related Compounds

1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane
CID 18776449
2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
4-[[6-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 17390596
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27977159
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline
CID 30776424
6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
CID 7466968
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7603003
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028
2-(2-chlorophenyl)-5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 33464198
5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
CID 33464208
4-[[6-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 60593593

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine (CID 30117657) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine is O=S(=O)(c1ccc(SCc2cc(Cl)cc3c2OCOC3)nc1)N1CCCCC1.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The InChIKey is RQEIOLHRYXPAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S2/c20-16-8-14-11-25-13-26-19(14)15(9-16)12-27-18-5-4-17(10-21-18)28(23,24)22-6-2-1-3-7-22/h4-5,8-10H,1-3,6-7,11-13H2.
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine has a molecular weight of 440.97 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine is sourced from PubChem (CID 30117657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).