[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate

C21H22ClN3O6S — CID 30926748

IUPAC[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O6S/c1-14-12-19(26)24-17-4-2-3-5-18(17)25(14)20(27)13-31-21(28)10-11-23-32(29,30)16-8-6-15(22)7-9-16/h2-9,14,23H,10-13H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyHWXATXHZHIJUFP-AWEZNQCLSA-N
MW479.94 g/mol
LogP2.32
Rot. Bonds7

About [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate

[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 30926748) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID30926748
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O6S/c1-14-12-19(26)24-17-4-2-3-5-18(17)25(14)20(27)13-31-21(28)10-11-23-32(29,30)16-8-6-15(22)7-9-16/h2-9,14,23H,10-13H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyHWXATXHZHIJUFP-AWEZNQCLSA-N
XLogP2.32
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927525
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 46805913
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624922
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128667
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 42982393
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738879
(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25434921
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 46805105
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 46804963
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-cyclohexylideneacetate
CID 97022687
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 55357937

Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate (CID 30926748) is [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is HWXATXHZHIJUFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-14-12-19(26)24-17-4-2-3-5-18(17)25(14)20(27)13-31-21(28)10-11-23-32(29,30)16-8-6-15(22)7-9-16/h2-9,14,23H,10-13H2,1H3,(H,24,26)/t14-/m0/s1.
What are the key properties of [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 479.94 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 30926748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).