1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one

C20H21ClN2O4S — CID 11486971

IUPAC1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O4S/c21-17-6-7-19-16(12-17)13-27-20(24)23(19)18-8-10-22(11-9-18)28(25,26)14-15-4-2-1-3-5-15/h1-7,12,18H,8-11,13-14H2
InChIKeyIJTRBRBSULHVPK-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.79
Rot. Bonds4

About 1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one

1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one (PubChem CID 11486971) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one
PubChem CID11486971
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O4S/c21-17-6-7-19-16(12-17)13-27-20(24)23(19)18-8-10-22(11-9-18)28(25,26)14-15-4-2-1-3-5-15/h1-7,12,18H,8-11,13-14H2
InChIKeyIJTRBRBSULHVPK-UHFFFAOYSA-N
XLogP3.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one (CID 11486971) is 1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one?
The InChIKey is IJTRBRBSULHVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c21-17-6-7-19-16(12-17)13-27-20(24)23(19)18-8-10-22(11-9-18)28(25,26)14-15-4-2-1-3-5-15/h1-7,12,18H,8-11,13-14H2.
What are the key properties of 1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one?
1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one has a molecular weight of 420.92 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11486971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).