[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone

C23H34N2O3S — CID 95327845

IUPAC[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCCC[C@@H]1C1CCN(CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H34N2O3S/c26-23(20-10-11-20)25-14-6-2-5-9-22(25)19-12-15-24(16-13-19)17-18-29(27,28)21-7-3-1-4-8-21/h1,3-4,7-8,19-20,22H,2,5-6,9-18H2/t22-/m1/s1
InChIKeyRGDNBNFLJKAPIL-JOCHJYFZSA-N
MW418.60 g/mol
LogP3.35
Rot. Bonds6

About [(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone

[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone (PubChem CID 95327845) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is [(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone
PubChem CID95327845
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCCC[C@@H]1C1CCN(CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H34N2O3S/c26-23(20-10-11-20)25-14-6-2-5-9-22(25)19-12-15-24(16-13-19)17-18-29(27,28)21-7-3-1-4-8-21/h1,3-4,7-8,19-20,22H,2,5-6,9-18H2/t22-/m1/s1
InChIKeyRGDNBNFLJKAPIL-JOCHJYFZSA-N
XLogP3.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 125445600
1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane
CID 55922029
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
cyclopropyl-(2-cyclopropylpyrrolidin-1-yl)methanone
CID 110871757
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1190400
[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 137345568
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382
[4-(benzenesulfonylmethyl)piperidin-1-yl]-cyclopentylmethanone
CID 110661946

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone (CID 95327845) is [(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCCCC[C@@H]1C1CCN(CCS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone?
The InChIKey is RGDNBNFLJKAPIL-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H34N2O3S/c26-23(20-10-11-20)25-14-6-2-5-9-22(25)19-12-15-24(16-13-19)17-18-29(27,28)21-7-3-1-4-8-21/h1,3-4,7-8,19-20,22H,2,5-6,9-18H2/t22-/m1/s1.
What are the key properties of [(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone?
[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone has a molecular weight of 418.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 95327845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).