1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C20H21ClN2O4S — CID 58792918

IUPAC1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc(Cl)c3)CC1)C(=O)OC2
InChIInChI=1S/C20H21ClN2O4S/c1-14-4-2-5-15-13-27-20(24)23(19(14)15)17-8-10-22(11-9-17)28(25,26)18-7-3-6-16(21)12-18/h2-7,12,17H,8-11,13H2,1H3
InChIKeyPTXOHWQXTKCHOH-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.96
Rot. Bonds3

About 1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 58792918) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID58792918
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc(Cl)c3)CC1)C(=O)OC2
InChIInChI=1S/C20H21ClN2O4S/c1-14-4-2-5-15-13-27-20(24)23(19(14)15)17-8-10-22(11-9-17)28(25,26)18-7-3-6-16(21)12-18/h2-7,12,17H,8-11,13H2,1H3
InChIKeyPTXOHWQXTKCHOH-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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Related Compounds

1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792706
CID 89244969
CID 89244969
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 142998713
8-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792704
1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792880
1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792763
6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 158327604
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792736
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68527237
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 68531391
8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792819

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 58792918) is 1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc(Cl)c3)CC1)C(=O)OC2.
What is the InChIKey of 1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is PTXOHWQXTKCHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-14-4-2-5-15-13-27-20(24)23(19(14)15)17-8-10-22(11-9-17)28(25,26)18-7-3-6-16(21)12-18/h2-7,12,17H,8-11,13H2,1H3.
What are the key properties of 1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-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-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).