(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone

C16H22ClNO3S — CID 90589993

IUPAC(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO3S/c1-12(2)11-22(20,21)15-7-9-18(10-8-15)16(19)13-3-5-14(17)6-4-13/h3-6,12,15H,7-11H2,1-2H3
InChIKeyKNDLGJMAPLNRNA-UHFFFAOYSA-N
MW343.88 g/mol
LogP3.02
Rot. Bonds4

About (4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone

(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone (PubChem CID 90589993) has the molecular formula C16H22ClNO3S and a molecular weight of 343.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
PubChem CID90589993
Molecular FormulaC16H22ClNO3S
Molecular Weight343.88 g/mol
Exact Mass343.10
IUPAC Name(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO3S/c1-12(2)11-22(20,21)15-7-9-18(10-8-15)16(19)13-3-5-14(17)6-4-13/h3-6,12,15H,7-11H2,1-2H3
InChIKeyKNDLGJMAPLNRNA-UHFFFAOYSA-N
XLogP3.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590179
[4-(4-fluorophenyl)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590069
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90590063
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
(4-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197
[3-(dimethylamino)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590000
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 67168519
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 90589998
[1-(4-chlorobenzoyl)piperidin-4-yl]azanium
CID 7183143
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 90589965
(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594279

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone (CID 90589993) is (4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone is CC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
The InChIKey is KNDLGJMAPLNRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3S/c1-12(2)11-22(20,21)15-7-9-18(10-8-15)16(19)13-3-5-14(17)6-4-13/h3-6,12,15H,7-11H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone has a molecular weight of 343.88 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone is sourced from PubChem (CID 90589993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).