benzenesulfonic acid;1H-1,4-benzodiazepine

C15H14N2O3S — CID 21443984

IUPACbenzenesulfonic acid;1H-1,4-benzodiazepine
SMILESC1=CNc2ccccc2C=N1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C9H8N2.C6H6O3S/c1-2-4-9-8(3-1)7-10-5-6-11-9;7-10(8,9)6-4-2-1-3-5-6/h1-7,11H;1-5H,(H,7,8,9)
InChIKeyIWTAAPTZLNCNDL-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.94
Rot. Bonds1

About benzenesulfonic acid;1H-1,4-benzodiazepine

benzenesulfonic acid;1H-1,4-benzodiazepine (PubChem CID 21443984) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is benzenesulfonic acid;1H-1,4-benzodiazepine.

Molecular Properties

Compound Namebenzenesulfonic acid;1H-1,4-benzodiazepine
PubChem CID21443984
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Namebenzenesulfonic acid;1H-1,4-benzodiazepine
SMILESC1=CNc2ccccc2C=N1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C9H8N2.C6H6O3S/c1-2-4-9-8(3-1)7-10-5-6-11-9;7-10(8,9)6-4-2-1-3-5-6/h1-7,11H;1-5H,(H,7,8,9)
InChIKeyIWTAAPTZLNCNDL-UHFFFAOYSA-N
XLogP2.94
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-1,4-benzodiazepine;hydrochloride
CID 23317235
1H-1,4-benzodiazepine;phosphoric acid
CID 174831998
benzenesulfonic acid
CID 87196622
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;manganese
CID 87184776
benzenesulfonic acid;silane
CID 175365915
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
disodium;benzenesulfonic acid;sulfate
CID 159561788
benzenesulfonic acid;1H-pyrrole;hydrochloride
CID 174857072
benzenesulfonic acid;formamide
CID 161208956
benzenesulfonic acid;phthalic acid
CID 175224750

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;1H-1,4-benzodiazepine?
The IUPAC name of benzenesulfonic acid;1H-1,4-benzodiazepine (CID 21443984) is benzenesulfonic acid;1H-1,4-benzodiazepine.
What is the SMILES notation for benzenesulfonic acid;1H-1,4-benzodiazepine?
The canonical SMILES for benzenesulfonic acid;1H-1,4-benzodiazepine is C1=CNc2ccccc2C=N1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;1H-1,4-benzodiazepine?
The InChIKey is IWTAAPTZLNCNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C6H6O3S/c1-2-4-9-8(3-1)7-10-5-6-11-9;7-10(8,9)6-4-2-1-3-5-6/h1-7,11H;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;1H-1,4-benzodiazepine?
benzenesulfonic acid;1H-1,4-benzodiazepine has a molecular weight of 302.36 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;1H-1,4-benzodiazepine is sourced from PubChem (CID 21443984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).