6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C20H19Cl3N2O3S — CID 142998590

IUPAC6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H19Cl3N2O3S/c21-15-1-2-19-14(9-15)11-28-20(26)25(19)18-3-5-24(6-4-18)29(27)12-13-7-16(22)10-17(23)8-13/h1-2,7-10,18H,3-6,11-12H2
InChIKeyHKOWQRGFGXLCFN-UHFFFAOYSA-N
MW473.81 g/mol
LogP5.43
Rot. Bonds4

About 6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 142998590) has the molecular formula C20H19Cl3N2O3S and a molecular weight of 473.81 g/mol. Its IUPAC name is 6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID142998590
Molecular FormulaC20H19Cl3N2O3S
Molecular Weight473.81 g/mol
Exact Mass472.02
IUPAC Name6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H19Cl3N2O3S/c21-15-1-2-19-14(9-15)11-28-20(26)25(19)18-3-5-24(6-4-18)29(27)12-13-7-16(22)10-17(23)8-13/h1-2,7-10,18H,3-6,11-12H2
InChIKeyHKOWQRGFGXLCFN-UHFFFAOYSA-N
XLogP5.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.81
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 142998590) is 6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)Cc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is HKOWQRGFGXLCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2O3S/c21-15-1-2-19-14(9-15)11-28-20(26)25(19)18-3-5-24(6-4-18)29(27)12-13-7-16(22)10-17(23)8-13/h1-2,7-10,18H,3-6,11-12H2.
What are the key properties of 6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 473.81 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-[(3,5-dichlorophenyl)methylsulfinyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 142998590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).