2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide

C24H23N3O5S — CID 87863823

IUPAC2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide
SMILESCOc1cc(S(C)(=O)=O)ccc1C(=O)NC1c2ccccc2C(c2ccccc2)=NC[NH+]1[O-]
InChIInChI=1S/C24H23N3O5S/c1-32-21-14-17(33(2,30)31)12-13-20(21)24(28)26-23-19-11-7-6-10-18(19)22(25-15-27(23)29)16-8-4-3-5-9-16/h3-14,23,27H,15H2,1-2H3,(H,26,28)
InChIKeyOCJIQJYHDZCHJV-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.72
Rot. Bonds5

About 2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide

2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide (PubChem CID 87863823) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide.

Molecular Properties

Compound Name2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide
PubChem CID87863823
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide
SMILESCOc1cc(S(C)(=O)=O)ccc1C(=O)NC1c2ccccc2C(c2ccccc2)=NC[NH+]1[O-]
InChIInChI=1S/C24H23N3O5S/c1-32-21-14-17(33(2,30)31)12-13-20(21)24(28)26-23-19-11-7-6-10-18(19)22(25-15-27(23)29)16-8-4-3-5-9-16/h3-14,23,27H,15H2,1-2H3,(H,26,28)
InChIKeyOCJIQJYHDZCHJV-UHFFFAOYSA-N
XLogP1.72
TPSA112.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-4-methylsulfonyl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
CID 5279174
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methoxy-4-pyridin-4-ylbenzamide
CID 68515656
2,4-dimethoxy-N-(2-phenylphenyl)benzamide
CID 26727528
3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
CID 5279187
N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide
CID 20522623
N-ethyl-2-methoxy-4-methylsulfonylaniline
CID 170597285
3-methoxy-4-phenylbenzenesulfonyl chloride
CID 115059705
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-phenylbenzamide
CID 8838647
2-chloro-N-[1-(2-methoxyphenyl)ethyl]-5-methylsulfonylbenzamide
CID 78771753
methyl 4-(benzylsulfamoyl)-2-methoxybenzoate
CID 66601229
N-cyclopropyl-2-methoxy-5-phenylbenzamide
CID 110406431
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(3-methoxy-2-methylphenyl)-4-methylsulfonylbenzamide
CID 70797280

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide?
The IUPAC name of 2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide (CID 87863823) is 2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide.
What is the SMILES notation for 2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide?
The canonical SMILES for 2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide is COc1cc(S(C)(=O)=O)ccc1C(=O)NC1c2ccccc2C(c2ccccc2)=NC[NH+]1[O-].
What is the InChIKey of 2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide?
The InChIKey is OCJIQJYHDZCHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-32-21-14-17(33(2,30)31)12-13-20(21)24(28)26-23-19-11-7-6-10-18(19)22(25-15-27(23)29)16-8-4-3-5-9-16/h3-14,23,27H,15H2,1-2H3,(H,26,28).
What are the key properties of 2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide?
2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide has a molecular weight of 465.53 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methylsulfonyl-N-(2-oxido-5-phenyl-2,3-dihydro-1H-2,4-benzodiazepin-2-ium-1-yl)benzamide is sourced from PubChem (CID 87863823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).