2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

C17H19ClN2O3S2 — CID 27977159

IUPAC2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCOc1ccc(Cl)cc1CSc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C17H19ClN2O3S2/c1-23-16-6-4-14(18)10-13(16)12-24-17-7-5-15(11-19-17)25(21,22)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyJNXLTCWYUKHACG-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.82
Rot. Bonds6

About 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 27977159) has the molecular formula C17H19ClN2O3S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID27977159
Molecular FormulaC17H19ClN2O3S2
Molecular Weight398.94 g/mol
Exact Mass398.05
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCOc1ccc(Cl)cc1CSc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C17H19ClN2O3S2/c1-23-16-6-4-14(18)10-13(16)12-24-17-7-5-15(11-19-17)25(21,22)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyJNXLTCWYUKHACG-UHFFFAOYSA-N
XLogP3.82
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.82
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-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976759
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 30117657
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7603003
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 41136736
1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976708
4-[[6-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 17390596
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
5-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
CID 33464208
2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7561735
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (CID 27977159) is 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is COc1ccc(Cl)cc1CSc1ccc(S(=O)(=O)N2CCCC2)cn1.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is JNXLTCWYUKHACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S2/c1-23-16-6-4-14(18)10-13(16)12-24-17-7-5-15(11-19-17)25(21,22)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 398.94 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 27977159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).