1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane

C16H26N2O2S2 — CID 102560377

IUPAC1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane
SMILESCSC1CCCCN(c2ccc(S(=O)(=O)C(C)(C)C)nc2)C1
InChIInChI=1S/C16H26N2O2S2/c1-16(2,3)22(19,20)15-9-8-13(11-17-15)18-10-6-5-7-14(12-18)21-4/h8-9,11,14H,5-7,10,12H2,1-4H3
InChIKeyGXSFGQMLMJKQKD-UHFFFAOYSA-N
MW342.53 g/mol
LogP3.38
Rot. Bonds3

About 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane

1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane (PubChem CID 102560377) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane.

Molecular Properties

Compound Name1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane
PubChem CID102560377
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane
SMILESCSC1CCCCN(c2ccc(S(=O)(=O)C(C)(C)C)nc2)C1
InChIInChI=1S/C16H26N2O2S2/c1-16(2,3)22(19,20)15-9-8-13(11-17-15)18-10-6-5-7-14(12-18)21-4/h8-9,11,14H,5-7,10,12H2,1-4H3
InChIKeyGXSFGQMLMJKQKD-UHFFFAOYSA-N
XLogP3.38
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-1-(6-tert-butylsulfonyl-3-pyridinyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 96534194
5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile
CID 133395003
N-[[1-(6-tert-butylsulfonyl-3-pyridinyl)piperidin-3-yl]methyl]acetamide
CID 133360362
2-tert-butylsulfonyl-5-[4-(2-methylpropoxy)piperidin-1-yl]pyridine
CID 133359969
[1-(6-tert-butylsulfonyl-3-pyridinyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 133360026
1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylpyrrolidin-3-ol
CID 133410682
5-(6-tert-butylsulfonyl-3-pyridinyl)-1-cyclopropyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 75379504
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane
CID 133395006
4-(6-tert-butylsulfonyl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]morpholine
CID 133449768
4-[4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-2,6-dimethylpyrimidine
CID 133360459
[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 133373545
2-tert-butylsulfonyl-5-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine
CID 133453237

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane?
The IUPAC name of 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane (CID 102560377) is 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane.
What is the SMILES notation for 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane?
The canonical SMILES for 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane is CSC1CCCCN(c2ccc(S(=O)(=O)C(C)(C)C)nc2)C1.
What is the InChIKey of 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane?
The InChIKey is GXSFGQMLMJKQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-16(2,3)22(19,20)15-9-8-13(11-17-15)18-10-6-5-7-14(12-18)21-4/h8-9,11,14H,5-7,10,12H2,1-4H3.
What are the key properties of 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane?
1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane has a molecular weight of 342.53 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butylsulfonyl-3-pyridinyl)-3-methylsulfanylazepane is sourced from PubChem (CID 102560377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).