2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone

C19H20ClNO3S — CID 9864536

IUPAC2-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone
SMILESC1CN(CCC1S(=O)(=O)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)Cl
InChIInChI=1S/C19H20ClNO3S/c20-16-8-6-15(7-9-16)19(22)14-21-12-10-18(11-13-21)25(23,24)17-4-2-1-3-5-17/h1-9,18H,10-14H2
InChIKeyPLMGRUMLJGKOQQ-UHFFFAOYSA-N
MW377.90 g/mol
LogP3.80
Rot. Bonds5

About 2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone

2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 9864536) has the molecular formula C19H20ClNO3S and a molecular weight of 377.90 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone
PubChem CID9864536
Molecular FormulaC19H20ClNO3S
Molecular Weight377.90 g/mol
Exact Mass377.09
IUPAC Name2-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone
SMILESC1CN(CCC1S(=O)(=O)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)Cl
InChIInChI=1S/C19H20ClNO3S/c20-16-8-6-15(7-9-16)19(22)14-21-12-10-18(11-13-21)25(23,24)17-4-2-1-3-5-17/h1-9,18H,10-14H2
InChIKeyPLMGRUMLJGKOQQ-UHFFFAOYSA-N
XLogP3.80
TPSA62.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity538

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Fluorophenyl)-2-[4-(phenylsulfonyl)-1-piperidinyl]-ethanone
CID 9885279
2-(4-Benzenesulfonyl-piperidin-1-yl)-1-(2,4-difluoro-phenyl)-ethanone
CID 44387740
1-(4-Chlorophenyl)-3-(dimethylamino)-2-(phenylsulfonyl)-2-propen-1-one
CID 1483403
4-(4-Benzenesulfonyl-piperidin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 11058213
2-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 20970547
[4-[(2-Chlorophenyl)sulfonylmethyl]phenyl]-piperidin-1-ylmethanone
CID 156810840
2-(4-Chlorobenzylthio)-3-(piperidin-1-yl)naphthalene-1,4-dione
CID 76331363
1-(4-Benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 2740764
1-(4-Benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone
CID 2740765
4-[1-[2-(2-Chlorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide
CID 44215188
(4-Chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
4-Bromophenylsulfonyl-piperazinyl-acetophenone
CID 171390762

Frequently Asked Questions

What is the IUPAC name of 2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone (CID 9864536) is 2-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone is C1CN(CCC1S(=O)(=O)C2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)Cl.
What is the InChIKey of 2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is PLMGRUMLJGKOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c20-16-8-6-15(7-9-16)19(22)14-21-12-10-18(11-13-21)25(23,24)17-4-2-1-3-5-17/h1-9,18H,10-14H2.
What are the key properties of 2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone?
2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 377.90 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 9864536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).