2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

C25H39N3O3S — CID 110828107

IUPAC2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CN1CCC(CCN2CCCCCC2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H39N3O3S/c29-25(23-7-9-24(10-8-23)32(30,31)28-16-5-6-17-28)21-27-19-12-22(13-20-27)11-18-26-14-3-1-2-4-15-26/h7-10,22H,1-6,11-21H2
InChIKeyNWVBXZQDSZCJTJ-UHFFFAOYSA-N
MW461.67 g/mol
LogP3.63
Rot. Bonds8

About 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110828107) has the molecular formula C25H39N3O3S and a molecular weight of 461.67 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110828107
Molecular FormulaC25H39N3O3S
Molecular Weight461.67 g/mol
Exact Mass461.27
IUPAC Name2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CN1CCC(CCN2CCCCCC2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H39N3O3S/c29-25(23-7-9-24(10-8-23)32(30,31)28-16-5-6-17-28)21-27-19-12-22(13-20-27)11-18-26-14-3-1-2-4-15-26/h7-10,22H,1-6,11-21H2
InChIKeyNWVBXZQDSZCJTJ-UHFFFAOYSA-N
XLogP3.63
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 110830160
bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 6446038
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 110830029
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone
CID 22333727
(3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2578146
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949295
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110828107) is 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is O=C(CN1CCC(CCN2CCCCCC2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is NWVBXZQDSZCJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3S/c29-25(23-7-9-24(10-8-23)32(30,31)28-16-5-6-17-28)21-27-19-12-22(13-20-27)11-18-26-14-3-1-2-4-15-26/h7-10,22H,1-6,11-21H2.
What are the key properties of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 461.67 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110828107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).