1-[1-(benzenesulfonyl)piperidin-4-yl]azepane

C17H26N2O2S — CID 660410

IUPAC1-[1-(benzenesulfonyl)piperidin-4-yl]azepane
SMILESO=S(=O)(c1ccccc1)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C17H26N2O2S/c20-22(21,17-8-4-3-5-9-17)19-14-10-16(11-15-19)18-12-6-1-2-7-13-18/h3-5,8-9,16H,1-2,6-7,10-15H2
InChIKeyPALAJFUMXSBILM-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.72
Rot. Bonds3

About 1-[1-(benzenesulfonyl)piperidin-4-yl]azepane

1-[1-(benzenesulfonyl)piperidin-4-yl]azepane (PubChem CID 660410) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)piperidin-4-yl]azepane.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)piperidin-4-yl]azepane
PubChem CID660410
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[1-(benzenesulfonyl)piperidin-4-yl]azepane
SMILESO=S(=O)(c1ccccc1)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C17H26N2O2S/c20-22(21,17-8-4-3-5-9-17)19-14-10-16(11-15-19)18-12-6-1-2-7-13-18/h3-5,8-9,16H,1-2,6-7,10-15H2
InChIKeyPALAJFUMXSBILM-UHFFFAOYSA-N
XLogP2.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,3-Dimethyl-N-((1R)-1-methyl-3-(4-methyl-1-piperidinyl)propyl)benzenesulfonamide
CID 5312148
1-Benzene sulfonyl-cis-2,6-dimethyl piperidine
CID 726586
1-(Phenylsulfonyl)piperidine
CID 78733
N-(dipiperidin-1-yl-lambda~4~-sulfanylidene)benzenesulfonamide
CID 2830961
1-Methyl-4-(phenylsulfonyl)piperazine
CID 260251
N-(2-Azepan-1-yl-ethyl)-4-iodo-N-methyl-benzenesulfonamide
CID 10835977
2,4-difluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 2471805
N-[1-(2-ethylpiperidin-1-yl)-2-methylpropan-2-yl]benzenesulfonamide
CID 4194972
4-Methyl-1'-(phenylsulfonyl)-1,4'-bipiperidine
CID 118308417
2-Ethyl-1-(phenylsulfonyl)piperidine
CID 2839599
1-[1-(4-Chlorophenyl)sulfonylpiperidin-4-yl]azepane
CID 660256
1-[1-(4-Methylphenyl)sulfonylpiperidin-4-yl]azepane
CID 660376

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]azepane?
The IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]azepane (CID 660410) is 1-[1-(benzenesulfonyl)piperidin-4-yl]azepane.
What is the SMILES notation for 1-[1-(benzenesulfonyl)piperidin-4-yl]azepane?
The canonical SMILES for 1-[1-(benzenesulfonyl)piperidin-4-yl]azepane is O=S(=O)(c1ccccc1)N1CCC(N2CCCCCC2)CC1.
What is the InChIKey of 1-[1-(benzenesulfonyl)piperidin-4-yl]azepane?
The InChIKey is PALAJFUMXSBILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c20-22(21,17-8-4-3-5-9-17)19-14-10-16(11-15-19)18-12-6-1-2-7-13-18/h3-5,8-9,16H,1-2,6-7,10-15H2.
What are the key properties of 1-[1-(benzenesulfonyl)piperidin-4-yl]azepane?
1-[1-(benzenesulfonyl)piperidin-4-yl]azepane has a molecular weight of 322.47 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)piperidin-4-yl]azepane is sourced from PubChem (CID 660410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).