(3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone

C16H21Cl2NO3S — CID 90590179

IUPAC(3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H21Cl2NO3S/c1-11(2)10-23(21,22)13-5-7-19(8-6-13)16(20)12-3-4-14(17)15(18)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyHBTKFEZJEJPCDQ-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.67
Rot. Bonds4

About (3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone

(3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone (PubChem CID 90590179) has the molecular formula C16H21Cl2NO3S and a molecular weight of 378.32 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
PubChem CID90590179
Molecular FormulaC16H21Cl2NO3S
Molecular Weight378.32 g/mol
Exact Mass377.06
IUPAC Name(3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H21Cl2NO3S/c1-11(2)10-23(21,22)13-5-7-19(8-6-13)16(20)12-3-4-14(17)15(18)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyHBTKFEZJEJPCDQ-UHFFFAOYSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
[4-(4-fluorophenyl)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590069
[3-(dimethylamino)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590000
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90590063
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734210
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]ethanesulfonamide
CID 108563505
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 90589998
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 90589965
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 112630740
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone (CID 90590179) is (3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone is CC(C)CS(=O)(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
The InChIKey is HBTKFEZJEJPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3S/c1-11(2)10-23(21,22)13-5-7-19(8-6-13)16(20)12-3-4-14(17)15(18)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone has a molecular weight of 378.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone is sourced from PubChem (CID 90590179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).