(3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone

C19H20ClNO5S2 — CID 26336246

IUPAC(3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C19H20ClNO5S2/c1-27(23,24)17-7-9-18(10-8-17)28(25,26)21-11-3-5-15(13-21)19(22)14-4-2-6-16(20)12-14/h2,4,6-10,12,15H,3,5,11,13H2,1H3/t15-/m0/s1
InChIKeyRXAVXRVGCSHRKU-HNNXBMFYSA-N
MW441.96 g/mol
LogP3.03
Rot. Bonds5

About (3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone

(3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 26336246) has the molecular formula C19H20ClNO5S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID26336246
Molecular FormulaC19H20ClNO5S2
Molecular Weight441.96 g/mol
Exact Mass441.05
IUPAC Name(3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C19H20ClNO5S2/c1-27(23,24)17-7-9-18(10-8-17)28(25,26)21-11-3-5-15(13-21)19(22)14-4-2-6-16(20)12-14/h2,4,6-10,12,15H,3,5,11,13H2,1H3/t15-/m0/s1
InChIKeyRXAVXRVGCSHRKU-HNNXBMFYSA-N
XLogP3.03
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone (CID 26336246) is (3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of (3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is RXAVXRVGCSHRKU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20ClNO5S2/c1-27(23,24)17-7-9-18(10-8-17)28(25,26)21-11-3-5-15(13-21)19(22)14-4-2-6-16(20)12-14/h2,4,6-10,12,15H,3,5,11,13H2,1H3/t15-/m0/s1.
What are the key properties of (3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone?
(3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 441.96 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 26336246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).