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

C20H21ClN2O4S — CID 58792703

IUPAC1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C20H21ClN2O4S/c1-14-6-7-18-15(12-14)13-27-20(24)23(18)16-8-10-22(11-9-16)28(25,26)19-5-3-2-4-17(19)21/h2-7,12,16H,8-11,13H2,1H3
InChIKeyAUQKTIDIDDNZHC-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.96
Rot. Bonds3

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

1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 58792703) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
PubChem CID58792703
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C20H21ClN2O4S/c1-14-6-7-18-15(12-14)13-27-20(24)23(18)16-8-10-22(11-9-16)28(25,26)19-5-3-2-4-17(19)21/h2-7,12,16H,8-11,13H2,1H3
InChIKeyAUQKTIDIDDNZHC-UHFFFAOYSA-N
XLogP3.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (CID 58792703) is 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is AUQKTIDIDDNZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-14-6-7-18-15(12-14)13-27-20(24)23(18)16-8-10-22(11-9-16)28(25,26)19-5-3-2-4-17(19)21/h2-7,12,16H,8-11,13H2,1H3.
What are the key properties of 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 420.92 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).