6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C19H18BrClN2O4S — CID 58792805

IUPAC6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18BrClN2O4S/c20-14-4-5-18-13(10-14)12-27-19(24)23(18)16-6-8-22(9-7-16)28(25,26)17-3-1-2-15(21)11-17/h1-5,10-11,16H,6-9,12H2
InChIKeyAQMNRCRXQNNBNS-UHFFFAOYSA-N
MW485.79 g/mol
LogP4.41
Rot. Bonds3

About 6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792805) has the molecular formula C19H18BrClN2O4S and a molecular weight of 485.79 g/mol. Its IUPAC name is 6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792805
Molecular FormulaC19H18BrClN2O4S
Molecular Weight485.79 g/mol
Exact Mass483.99
IUPAC Name6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18BrClN2O4S/c20-14-4-5-18-13(10-14)12-27-19(24)23(18)16-6-8-22(9-7-16)28(25,26)17-3-1-2-15(21)11-17/h1-5,10-11,16H,6-9,12H2
InChIKeyAQMNRCRXQNNBNS-UHFFFAOYSA-N
XLogP4.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.79
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792805) is 6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is AQMNRCRXQNNBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O4S/c20-14-4-5-18-13(10-14)12-27-19(24)23(18)16-6-8-22(9-7-16)28(25,26)17-3-1-2-15(21)11-17/h1-5,10-11,16H,6-9,12H2.
What are the key properties of 6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 485.79 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).