1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one

C29H30BrNO5S — CID 142998207

IUPAC1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCCCC(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C29H30BrNO5S/c1-20-6-17-28-21(18-20)19-35-29(32)31(28)23-4-2-3-5-26(14-9-23)37(33,34)27-15-12-25(13-16-27)36-24-10-7-22(30)8-11-24/h6-8,10-13,15-18,23,26H,2-5,9,14,19H2,1H3
InChIKeyBYSYUHIPXVUIJL-UHFFFAOYSA-N
MW584.53 g/mol
LogP7.57
Rot. Bonds5

About 1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one

1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 142998207) has the molecular formula C29H30BrNO5S and a molecular weight of 584.53 g/mol. Its IUPAC name is 1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one
PubChem CID142998207
Molecular FormulaC29H30BrNO5S
Molecular Weight584.53 g/mol
Exact Mass583.10
IUPAC Name1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCCCC(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C29H30BrNO5S/c1-20-6-17-28-21(18-20)19-35-29(32)31(28)23-4-2-3-5-26(14-9-23)37(33,34)27-15-12-25(13-16-27)36-24-10-7-22(30)8-11-24/h6-8,10-13,15-18,23,26H,2-5,9,14,19H2,1H3
InChIKeyBYSYUHIPXVUIJL-UHFFFAOYSA-N
XLogP7.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 142998583
CID 89244972
CID 89244972
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
CID 142998730
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68527627
6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 70093166
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68529407
1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 142998722
6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792849
6-methyl-1-[1-(4-methylnaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525207

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one (CID 142998207) is 1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCCCC(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is BYSYUHIPXVUIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrNO5S/c1-20-6-17-28-21(18-20)19-35-29(32)31(28)23-4-2-3-5-26(14-9-23)37(33,34)27-15-12-25(13-16-27)36-24-10-7-22(30)8-11-24/h6-8,10-13,15-18,23,26H,2-5,9,14,19H2,1H3.
What are the key properties of 1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one?
1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 584.53 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 142998207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).