[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone

C18H25ClN2O4S — CID 72870356

IUPAC[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2Cl)CC1
InChIInChI=1S/C18H25ClN2O4S/c1-26(23,24)21-11-7-15(8-12-21)25-17-6-5-14(13-16(17)19)18(22)20-9-3-2-4-10-20/h5-6,13,15H,2-4,7-12H2,1H3
InChIKeyKFLVFADIJWEZEJ-UHFFFAOYSA-N
MW400.93 g/mol
LogP2.77
Rot. Bonds4

About [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone

[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone (PubChem CID 72870356) has the molecular formula C18H25ClN2O4S and a molecular weight of 400.93 g/mol. Its IUPAC name is [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone
PubChem CID72870356
Molecular FormulaC18H25ClN2O4S
Molecular Weight400.93 g/mol
Exact Mass400.12
IUPAC Name[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2Cl)CC1
InChIInChI=1S/C18H25ClN2O4S/c1-26(23,24)21-11-7-15(8-12-21)25-17-6-5-14(13-16(17)19)18(22)20-9-3-2-4-10-20/h5-6,13,15H,2-4,7-12H2,1H3
InChIKeyKFLVFADIJWEZEJ-UHFFFAOYSA-N
XLogP2.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 42094721
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 45214837
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(1,2-oxazolidin-2-yl)methanone
CID 42240695
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45231622
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
CID 45181445
3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 72930889
3-chloro-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42518079
3-chloro-N-[2-(diethylamino)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42462227
N-benzyl-3-chloro-N-ethyl-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 26331767
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
(2-chlorophenyl)-[4-(1-methylsulfonylpiperidin-4-yl)oxypiperidin-1-yl]methanone
CID 91916339
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone (CID 72870356) is [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone is CS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2Cl)CC1.
What is the InChIKey of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone?
The InChIKey is KFLVFADIJWEZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4S/c1-26(23,24)21-11-7-15(8-12-21)25-17-6-5-14(13-16(17)19)18(22)20-9-3-2-4-10-20/h5-6,13,15H,2-4,7-12H2,1H3.
What are the key properties of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone?
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone has a molecular weight of 400.93 g/mol, XLogP of 2.77, 4 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]-piperidin-1-ylmethanone is sourced from PubChem (CID 72870356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).