1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine

C20H23BrN2O3S — CID 69437328

IUPAC1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine
SMILESCc1ccc2c(c1)COCN2C1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C20H23BrN2O3S/c1-15-6-7-19-16(12-15)13-26-14-23(19)17-8-10-22(11-9-17)27(24,25)20-5-3-2-4-18(20)21/h2-7,12,17H,8-11,13-14H2,1H3
InChIKeyZFERRWKVWXABHM-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.90
Rot. Bonds3

About 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine

1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine (PubChem CID 69437328) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine
PubChem CID69437328
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine
SMILESCc1ccc2c(c1)COCN2C1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C20H23BrN2O3S/c1-15-6-7-19-16(12-15)13-26-14-23(19)17-8-10-22(11-9-17)27(24,25)20-5-3-2-4-18(20)21/h2-7,12,17H,8-11,13-14H2,1H3
InChIKeyZFERRWKVWXABHM-UHFFFAOYSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69442939
6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69440585
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69435210
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine
CID 90747332
6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 91356685
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68529407
6-methyl-1-[1-(4-methylnaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525207
6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 87833961
methyl 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoate
CID 58792761
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68527627

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine?
The IUPAC name of 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine (CID 69437328) is 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine.
What is the SMILES notation for 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine?
The canonical SMILES for 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine is Cc1ccc2c(c1)COCN2C1CCN(S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine?
The InChIKey is ZFERRWKVWXABHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-15-6-7-19-16(12-15)13-26-14-23(19)17-8-10-22(11-9-17)27(24,25)20-5-3-2-4-18(20)21/h2-7,12,17H,8-11,13-14H2,1H3.
What are the key properties of 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine?
1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine has a molecular weight of 451.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine is sourced from PubChem (CID 69437328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).