1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane

C18H28N2O4S2 — CID 86900577

IUPAC1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C18H28N2O4S2/c1-25(21,22)17-10-4-5-11-18(17)26(23,24)20-14-8-9-16(15-20)19-12-6-2-3-7-13-19/h4-5,10-11,16H,2-3,6-9,12-15H2,1H3
InChIKeyJFJSBCYVJJXESN-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.12
Rot. Bonds4

About 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane

1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane (PubChem CID 86900577) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane.

Molecular Properties

Compound Name1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
PubChem CID86900577
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Name1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C18H28N2O4S2/c1-25(21,22)17-10-4-5-11-18(17)26(23,24)20-14-8-9-16(15-20)19-12-6-2-3-7-13-19/h4-5,10-11,16H,2-3,6-9,12-15H2,1H3
InChIKeyJFJSBCYVJJXESN-UHFFFAOYSA-N
XLogP2.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane 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

1-(2-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpiperidine
CID 61046286
1-(2-methylsulfonylphenyl)sulfonylazepane
CID 86922481
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid
CID 60952156
(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937246
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900555
1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane
CID 86900548
(3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 97335258
1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane
CID 86900562
2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49246031
8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)quinoline
CID 22202524

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane?
The IUPAC name of 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane (CID 86900577) is 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane.
What is the SMILES notation for 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane?
The canonical SMILES for 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane is CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC(N2CCCCCC2)C1.
What is the InChIKey of 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane?
The InChIKey is JFJSBCYVJJXESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S2/c1-25(21,22)17-10-4-5-11-18(17)26(23,24)20-14-8-9-16(15-20)19-12-6-2-3-7-13-19/h4-5,10-11,16H,2-3,6-9,12-15H2,1H3.
What are the key properties of 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane?
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane has a molecular weight of 400.57 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane is sourced from PubChem (CID 86900577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).