5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one

C20H15BrN2O4S — CID 170554684

IUPAC5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1ccc2c(c1)Nc1ccccc1C(=O)N2S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O4S/c1-27-14-8-11-19-18(12-14)22-17-5-3-2-4-16(17)20(24)23(19)28(25,26)15-9-6-13(21)7-10-15/h2-12,22H,1H3
InChIKeyBGDOUKHSKCTNKA-UHFFFAOYSA-N
MW459.32 g/mol
LogP4.55
Rot. Bonds3

About 5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one

5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 170554684) has the molecular formula C20H15BrN2O4S and a molecular weight of 459.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID170554684
Molecular FormulaC20H15BrN2O4S
Molecular Weight459.32 g/mol
Exact Mass457.99
IUPAC Name5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1ccc2c(c1)Nc1ccccc1C(=O)N2S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O4S/c1-27-14-8-11-19-18(12-14)22-17-5-3-2-4-16(17)20(24)23(19)28(25,26)15-9-6-13(21)7-10-15/h2-12,22H,1H3
InChIKeyBGDOUKHSKCTNKA-UHFFFAOYSA-N
XLogP4.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one
CID 170554681
9-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 131887871
(2R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1219427
1-(benzenesulfonyl)-5-methoxy-2H-indol-3-one
CID 595498
6-methoxy-3'-(2-phenylethyl)spiro[1,4-dihydroquinoline-3,2'-1H-quinazoline]-2,4'-dione
CID 4984545
2-(3-bromophenyl)sulfonylisoindole-1,3-dione
CID 91800416
(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate
CID 54022342
2-(4-phenylphenyl)sulfonylisoindole-1,3-dione
CID 164613520
4-bromo-N-[2-(3-methoxyphenyl)phenyl]benzenesulfonamide
CID 135086781
5-(4-bromophenyl)sulfonyl-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 3847783
5-bromo-1-(4-methoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 133239527
7-methoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline
CID 175202252

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 170554684) is 5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one is COc1ccc2c(c1)Nc1ccccc1C(=O)N2S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is BGDOUKHSKCTNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S/c1-27-14-8-11-19-18(12-14)22-17-5-3-2-4-16(17)20(24)23(19)28(25,26)15-9-6-13(21)7-10-15/h2-12,22H,1H3.
What are the key properties of 5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one?
5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 459.32 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 170554684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).