3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate

C21H21ClN2O6S — CID 54456826

IUPAC3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate
SMILESCN1C(=O)C(C(=O)OCCCOS(C)(=O)=O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C21H21ClN2O6S/c1-24-17-10-9-15(22)13-16(17)18(14-7-4-3-5-8-14)23-19(20(24)25)21(26)29-11-6-12-30-31(2,27)28/h3-5,7-10,13,19H,6,11-12H2,1-2H3
InChIKeyWYTXRHSZLVFHFT-UHFFFAOYSA-N
MW464.93 g/mol
LogP2.43
Rot. Bonds7

About 3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate

3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate (PubChem CID 54456826) has the molecular formula C21H21ClN2O6S and a molecular weight of 464.93 g/mol. Its IUPAC name is 3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate
PubChem CID54456826
Molecular FormulaC21H21ClN2O6S
Molecular Weight464.93 g/mol
Exact Mass464.08
IUPAC Name3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate
SMILESCN1C(=O)C(C(=O)OCCCOS(C)(=O)=O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C21H21ClN2O6S/c1-24-17-10-9-15(22)13-16(17)18(14-7-4-3-5-8-14)23-19(20(24)25)21(26)29-11-6-12-30-31(2,27)28/h3-5,7-10,13,19H,6,11-12H2,1-2H3
InChIKeyWYTXRHSZLVFHFT-UHFFFAOYSA-N
XLogP2.43
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate?
The IUPAC name of 3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate (CID 54456826) is 3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate.
What is the SMILES notation for 3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate?
The canonical SMILES for 3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate is CN1C(=O)C(C(=O)OCCCOS(C)(=O)=O)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate?
The InChIKey is WYTXRHSZLVFHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6S/c1-24-17-10-9-15(22)13-16(17)18(14-7-4-3-5-8-14)23-19(20(24)25)21(26)29-11-6-12-30-31(2,27)28/h3-5,7-10,13,19H,6,11-12H2,1-2H3.
What are the key properties of 3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate?
3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate has a molecular weight of 464.93 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 54456826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).