3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one

C18H25ClFNO3S — CID 90590110

IUPAC3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C18H25ClFNO3S/c1-13(2)12-25(23,24)15-7-9-21(10-8-15)18(22)6-4-14-3-5-16(19)17(20)11-14/h3,5,11,13,15H,4,6-10,12H2,1-2H3
InChIKeyVIWGPLWOGFJDDN-UHFFFAOYSA-N
MW389.92 g/mol
LogP3.47
Rot. Bonds6

About 3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one

3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one (PubChem CID 90590110) has the molecular formula C18H25ClFNO3S and a molecular weight of 389.92 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one
PubChem CID90590110
Molecular FormulaC18H25ClFNO3S
Molecular Weight389.92 g/mol
Exact Mass389.12
IUPAC Name3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C18H25ClFNO3S/c1-13(2)12-25(23,24)15-7-9-21(10-8-15)18(22)6-4-14-3-5-16(19)17(20)11-14/h3,5,11,13,15H,4,6-10,12H2,1-2H3
InChIKeyVIWGPLWOGFJDDN-UHFFFAOYSA-N
XLogP3.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one (CID 90590110) is 3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one is CC(C)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one?
The InChIKey is VIWGPLWOGFJDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3S/c1-13(2)12-25(23,24)15-7-9-21(10-8-15)18(22)6-4-14-3-5-16(19)17(20)11-14/h3,5,11,13,15H,4,6-10,12H2,1-2H3.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one?
3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one has a molecular weight of 389.92 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90590110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).