4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid

C18H20N2O4S — CID 18799331

IUPAC4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid
SMILESCN1C(=O)c2ccccc2N(CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C18H20N2O4S/c1-19-16-10-4-5-11-17(16)20(12-6-7-13-25(22,23)24)15-9-3-2-8-14(15)18(19)21/h2-5,8-11H,6-7,12-13H2,1H3,(H,22,23,24)
InChIKeyQELSVEGNNSMIKE-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.08
Rot. Bonds5

About 4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid

4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid (PubChem CID 18799331) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid
PubChem CID18799331
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid
SMILESCN1C(=O)c2ccccc2N(CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C18H20N2O4S/c1-19-16-10-4-5-11-17(16)20(12-6-7-13-25(22,23)24)15-9-3-2-8-14(15)18(19)21/h2-5,8-11H,6-7,12-13H2,1H3,(H,22,23,24)
InChIKeyQELSVEGNNSMIKE-UHFFFAOYSA-N
XLogP3.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride
CID 139449063
3-chloro-11-[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]propyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one
CID 110169052
3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid
CID 20769447
11-methyl-5-(3-piperidin-1-ylpropyl)benzo[c][1,5]benzodiazocine-6,12-dione
CID 163455724
1-(3-ethylsulfanylpropyl)indole-2,3-dione
CID 115659187
3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid
CID 139603670
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
3-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 5290271
ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate
CID 155733718
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
5-methyl-10-octadecylphenazine
CID 10813380

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid (CID 18799331) is 4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid is CN1C(=O)c2ccccc2N(CCCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid?
The InChIKey is QELSVEGNNSMIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-19-16-10-4-5-11-17(16)20(12-6-7-13-25(22,23)24)15-9-3-2-8-14(15)18(19)21/h2-5,8-11H,6-7,12-13H2,1H3,(H,22,23,24).
What are the key properties of 4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid?
4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid has a molecular weight of 360.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid is sourced from PubChem (CID 18799331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).