[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate

C24H21N5O4S — CID 138514890

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H21N5O4S/c1-34(31,32)17-13-11-16(12-14-17)21(25)33-24(26)29-22-23(30)27-19-10-6-5-9-18(19)20(28-22)15-7-3-2-4-8-15/h2-14,22,25H,1H3,(H2,26,29)(H,27,30)/b25-21+
InChIKeySAPIEVWKMLBEKK-NJNXFGOHSA-N
MW475.53 g/mol
LogP2.56
Rot. Bonds4

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate (PubChem CID 138514890) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate
PubChem CID138514890
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H21N5O4S/c1-34(31,32)17-13-11-16(12-14-17)21(25)33-24(26)29-22-23(30)27-19-10-6-5-9-18(19)20(28-22)15-7-3-2-4-8-15/h2-14,22,25H,1H3,(H2,26,29)(H,27,30)/b25-21+
InChIKeySAPIEVWKMLBEKK-NJNXFGOHSA-N
XLogP2.56
TPSA147.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate (CID 138514890) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate?
The InChIKey is SAPIEVWKMLBEKK-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-34(31,32)17-13-11-16(12-14-17)21(25)33-24(26)29-22-23(30)27-19-10-6-5-9-18(19)20(28-22)15-7-3-2-4-8-15/h2-14,22,25H,1H3,(H2,26,29)(H,27,30)/b25-21+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate has a molecular weight of 475.53 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-methylsulfonylbenzenecarboximidate is sourced from PubChem (CID 138514890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).