1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane

C18H22N2O2S2 — CID 7593932

IUPAC1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
SMILESO=S(=O)(c1ccc(SCc2ccccc2)nc1)N1CCCCCC1
InChIInChI=1S/C18H22N2O2S2/c21-24(22,20-12-6-1-2-7-13-20)17-10-11-18(19-14-17)23-15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2
InChIKeyISYTYZACDYEPQA-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.94
Rot. Bonds5

About 1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane

1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane (PubChem CID 7593932) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane.

Molecular Properties

Compound Name1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
PubChem CID7593932
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
SMILESO=S(=O)(c1ccc(SCc2ccccc2)nc1)N1CCCCCC1
InChIInChI=1S/C18H22N2O2S2/c21-24(22,20-12-6-1-2-7-13-20)17-10-11-18(19-14-17)23-15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2
InChIKeyISYTYZACDYEPQA-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7561735
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 60561377
N-phenyl-4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 38969728
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028
1-(difluoromethyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzimidazole
CID 24630092
2-ethyl-5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18130725
4-[[6-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 17390596
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 7778912
N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 55484381
2-(2-chlorophenyl)-5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 33464198

Frequently Asked Questions

What is the IUPAC name of 1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane?
The IUPAC name of 1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane (CID 7593932) is 1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane.
What is the SMILES notation for 1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane?
The canonical SMILES for 1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane is O=S(=O)(c1ccc(SCc2ccccc2)nc1)N1CCCCCC1.
What is the InChIKey of 1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane?
The InChIKey is ISYTYZACDYEPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c21-24(22,20-12-6-1-2-7-13-20)17-10-11-18(19-14-17)23-15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2.
What are the key properties of 1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane?
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane has a molecular weight of 362.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane is sourced from PubChem (CID 7593932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).