2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide

C18H19N3O3S — CID 121278065

IUPAC2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide
SMILESC[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3S(N)(=O)=O)c2N1
InChIInChI=1S/C18H19N3O3S/c1-12-11-17(22)21-15-7-4-6-14(18(15)20-12)10-9-13-5-2-3-8-16(13)25(19,23)24/h2-10,12,20H,11H2,1H3,(H,21,22)(H2,19,23,24)/b10-9+/t12-/m1/s1
InChIKeyYQMIISZXXWVLTM-BZYZDCJZSA-N
MW357.44 g/mol
LogP2.65
Rot. Bonds3

About 2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide

2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide (PubChem CID 121278065) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide
PubChem CID121278065
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide
SMILESC[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3S(N)(=O)=O)c2N1
InChIInChI=1S/C18H19N3O3S/c1-12-11-17(22)21-15-7-4-6-14(18(15)20-12)10-9-13-5-2-3-8-16(13)25(19,23)24/h2-10,12,20H,11H2,1H3,(H,21,22)(H2,19,23,24)/b10-9+/t12-/m1/s1
InChIKeyYQMIISZXXWVLTM-BZYZDCJZSA-N
XLogP2.65
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide?
The IUPAC name of 2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide (CID 121278065) is 2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide.
What is the SMILES notation for 2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide?
The canonical SMILES for 2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide is C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3S(N)(=O)=O)c2N1.
What is the InChIKey of 2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide?
The InChIKey is YQMIISZXXWVLTM-BZYZDCJZSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12-11-17(22)21-15-7-4-6-14(18(15)20-12)10-9-13-5-2-3-8-16(13)25(19,23)24/h2-10,12,20H,11H2,1H3,(H,21,22)(H2,19,23,24)/b10-9+/t12-/m1/s1.
What are the key properties of 2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide?
2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide has a molecular weight of 357.44 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzenesulfonamide is sourced from PubChem (CID 121278065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).