[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone

C20H29ClN2O4S — CID 42094721

IUPAC[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
SMILESCC[C@H]1CCCCN1C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1
InChIInChI=1S/C20H29ClN2O4S/c1-3-16-6-4-5-11-23(16)20(24)15-7-8-19(18(21)14-15)27-17-9-12-22(13-10-17)28(2,25)26/h7-8,14,16-17H,3-6,9-13H2,1-2H3/t16-/m0/s1
InChIKeyMPEWLIGEGFKERL-INIZCTEOSA-N
MW428.98 g/mol
LogP3.55
Rot. Bonds5

About [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone

[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone (PubChem CID 42094721) has the molecular formula C20H29ClN2O4S and a molecular weight of 428.98 g/mol. Its IUPAC name is [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
PubChem CID42094721
Molecular FormulaC20H29ClN2O4S
Molecular Weight428.98 g/mol
Exact Mass428.15
IUPAC Name[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
SMILESCC[C@H]1CCCCN1C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1
InChIInChI=1S/C20H29ClN2O4S/c1-3-16-6-4-5-11-23(16)20(24)15-7-8-19(18(21)14-15)27-17-9-12-22(13-10-17)28(2,25)26/h7-8,14,16-17H,3-6,9-13H2,1-2H3/t16-/m0/s1
InChIKeyMPEWLIGEGFKERL-INIZCTEOSA-N
XLogP3.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone
CID 72870356
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(1,2-oxazolidin-2-yl)methanone
CID 42240695
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
CID 45181445
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45231622
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 45214837
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 72930889
N-benzyl-3-chloro-N-ethyl-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 26331767
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride
CID 52985021
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
(4-amino-3,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 115869139

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone?
The IUPAC name of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone (CID 42094721) is [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone?
The canonical SMILES for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone is CC[C@H]1CCCCN1C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone?
The InChIKey is MPEWLIGEGFKERL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29ClN2O4S/c1-3-16-6-4-5-11-23(16)20(24)15-7-8-19(18(21)14-15)27-17-9-12-22(13-10-17)28(2,25)26/h7-8,14,16-17H,3-6,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone?
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone has a molecular weight of 428.98 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone is sourced from PubChem (CID 42094721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).