1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine

C20H22Cl2N2O3S — CID 142998494

IUPAC1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC1)COC2
InChIInChI=1S/C20H22Cl2N2O3S/c1-14-3-2-4-15-12-27-13-24(20(14)15)18-5-7-23(8-6-18)28(25,26)19-10-16(21)9-17(22)11-19/h2-4,9-11,18H,5-8,12-13H2,1H3
InChIKeyXDOWLFMWUDFIDW-UHFFFAOYSA-N
MW441.38 g/mol
LogP4.45
Rot. Bonds3

About 1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine

1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine (PubChem CID 142998494) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is 1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
PubChem CID142998494
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC Name1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC1)COC2
InChIInChI=1S/C20H22Cl2N2O3S/c1-14-3-2-4-15-12-27-13-24(20(14)15)18-5-7-23(8-6-18)28(25,26)19-10-16(21)9-17(22)11-19/h2-4,9-11,18H,5-8,12-13H2,1H3
InChIKeyXDOWLFMWUDFIDW-UHFFFAOYSA-N
XLogP4.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
CID 91246890
1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792706
8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69434596
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792918
1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69442939
8-methoxy-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-2,4-dihydro-3,1-benzoxazine
CID 69438190
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
6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69437373
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 142998713
4-chloro-1-(3,5-dichlorophenyl)sulfonylpiperidine
CID 63396330
CID 89244969
CID 89244969
1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792880

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine?
The IUPAC name of 1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine (CID 142998494) is 1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine.
What is the SMILES notation for 1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine?
The canonical SMILES for 1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC1)COC2.
What is the InChIKey of 1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine?
The InChIKey is XDOWLFMWUDFIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-14-3-2-4-15-12-27-13-24(20(14)15)18-5-7-23(8-6-18)28(25,26)19-10-16(21)9-17(22)11-19/h2-4,9-11,18H,5-8,12-13H2,1H3.
What are the key properties of 1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine?
1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine has a molecular weight of 441.38 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine is sourced from PubChem (CID 142998494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).