azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone

C18H25BrN2O3S — CID 24604648

IUPACazepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C18H25BrN2O3S/c19-15-8-10-16(11-9-15)25(23,24)21-14-6-3-7-17(21)18(22)20-12-4-1-2-5-13-20/h8-11,17H,1-7,12-14H2
InChIKeyHTKFFJBXOZMNAQ-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.39
Rot. Bonds3

About azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone

azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone (PubChem CID 24604648) has the molecular formula C18H25BrN2O3S and a molecular weight of 429.38 g/mol. Its IUPAC name is azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
PubChem CID24604648
Molecular FormulaC18H25BrN2O3S
Molecular Weight429.38 g/mol
Exact Mass428.08
IUPAC Nameazepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C18H25BrN2O3S/c19-15-8-10-16(11-9-15)25(23,24)21-14-6-3-7-17(21)18(22)20-12-4-1-2-5-13-20/h8-11,17H,1-7,12-14H2
InChIKeyHTKFFJBXOZMNAQ-UHFFFAOYSA-N
XLogP3.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
[(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110876154
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553
1-(4-bromophenyl)sulfonyl-N-cycloheptylpyrrolidine-2-carboxamide
CID 24617140
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
1-(4-bromophenyl)sulfonyl-N-phenylpiperidine-2-carboxamide
CID 24604772
(4-aminopiperidin-1-yl)-[1-(benzenesulfonyl)piperidin-2-yl]methanone;hydrochloride
CID 119373052
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone (CID 24604648) is azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone is O=C(C1CCCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone?
The InChIKey is HTKFFJBXOZMNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3S/c19-15-8-10-16(11-9-15)25(23,24)21-14-6-3-7-17(21)18(22)20-12-4-1-2-5-13-20/h8-11,17H,1-7,12-14H2.
What are the key properties of azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone?
azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone has a molecular weight of 429.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 24604648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).