1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine

C20H22F2N2O3S — CID 91246890

IUPAC1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC1)COC2
InChIInChI=1S/C20H22F2N2O3S/c1-14-3-2-4-15-12-27-13-24(20(14)15)16-7-9-23(10-8-16)28(25,26)17-5-6-18(21)19(22)11-17/h2-6,11,16H,7-10,12-13H2,1H3
InChIKeyDFWQBQQUHIGQQU-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.42
Rot. Bonds3

About 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine

1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine (PubChem CID 91246890) has the molecular formula C20H22F2N2O3S and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
PubChem CID91246890
Molecular FormulaC20H22F2N2O3S
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC Name1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC1)COC2
InChIInChI=1S/C20H22F2N2O3S/c1-14-3-2-4-15-12-27-13-24(20(14)15)16-7-9-23(10-8-16)28(25,26)17-5-6-18(21)19(22)11-17/h2-6,11,16H,7-10,12-13H2,1H3
InChIKeyDFWQBQQUHIGQQU-UHFFFAOYSA-N
XLogP3.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
CID 142998494
8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69434596
6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 91356685
8-methoxy-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-2,4-dihydro-3,1-benzoxazine
CID 69438190
1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69442939
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792918
6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69440585
1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792706
CID 89244969
CID 89244969
(3R)-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
CID 97415191
(3S)-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
CID 97415190

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine?
The IUPAC name of 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine (CID 91246890) is 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC1)COC2.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine?
The InChIKey is DFWQBQQUHIGQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3S/c1-14-3-2-4-15-12-27-13-24(20(14)15)16-7-9-23(10-8-16)28(25,26)17-5-6-18(21)19(22)11-17/h2-6,11,16H,7-10,12-13H2,1H3.
What are the key properties of 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine?
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine has a molecular weight of 408.47 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine is sourced from PubChem (CID 91246890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).