4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid

C16H16N2O3S — CID 148814517

IUPAC4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid
SMILESCC1CC(=O)Nc2cccc(-c3ccc(S(=O)O)cc3)c2N1
InChIInChI=1S/C16H16N2O3S/c1-10-9-15(19)18-14-4-2-3-13(16(14)17-10)11-5-7-12(8-6-11)22(20)21/h2-8,10,17H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyQEHATIGGZUEUDD-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.08
Rot. Bonds2

About 4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid

4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid (PubChem CID 148814517) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid.

Molecular Properties

Compound Name4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid
PubChem CID148814517
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid
SMILESCC1CC(=O)Nc2cccc(-c3ccc(S(=O)O)cc3)c2N1
InChIInChI=1S/C16H16N2O3S/c1-10-9-15(19)18-14-4-2-3-13(16(14)17-10)11-5-7-12(8-6-11)22(20)21/h2-8,10,17H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyQEHATIGGZUEUDD-UHFFFAOYSA-N
XLogP3.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid?
The IUPAC name of 4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid (CID 148814517) is 4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid.
What is the SMILES notation for 4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid?
The canonical SMILES for 4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid is CC1CC(=O)Nc2cccc(-c3ccc(S(=O)O)cc3)c2N1.
What is the InChIKey of 4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid?
The InChIKey is QEHATIGGZUEUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-9-15(19)18-14-4-2-3-13(16(14)17-10)11-5-7-12(8-6-11)22(20)21/h2-8,10,17H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid?
4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid has a molecular weight of 316.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid is sourced from PubChem (CID 148814517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).