3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide

C19H20N4O5S — CID 71825786

IUPAC3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)cc1
InChIInChI=1S/C19H20N4O5S/c20-29(27,28)13-7-5-12(6-8-13)11-21-17(24)10-9-16-19(26)22-15-4-2-1-3-14(15)18(25)23-16/h1-8,16H,9-11H2,(H,21,24)(H,22,26)(H,23,25)(H2,20,27,28)/t16-/m0/s1
InChIKeyWZVNXIUDTORXEP-INIZCTEOSA-N
MW416.46 g/mol
LogP0.48
Rot. Bonds6

About 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide (PubChem CID 71825786) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
PubChem CID71825786
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)cc1
InChIInChI=1S/C19H20N4O5S/c20-29(27,28)13-7-5-12(6-8-13)11-21-17(24)10-9-16-19(26)22-15-4-2-1-3-14(15)18(25)23-16/h1-8,16H,9-11H2,(H,21,24)(H,22,26)(H,23,25)(H2,20,27,28)/t16-/m0/s1
InChIKeyWZVNXIUDTORXEP-INIZCTEOSA-N
XLogP0.48
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 51842319
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 39347905
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide
CID 51834823
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 71963601
N-benzyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829877
N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51842358
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185
methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 51829654
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 110206479
N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide
CID 127253275
N-butan-2-yl-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465769

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide?
The IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide (CID 71825786) is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide is NS(=O)(=O)c1ccc(CNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)cc1.
What is the InChIKey of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide?
The InChIKey is WZVNXIUDTORXEP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N4O5S/c20-29(27,28)13-7-5-12(6-8-13)11-21-17(24)10-9-16-19(26)22-15-4-2-1-3-14(15)18(25)23-16/h1-8,16H,9-11H2,(H,21,24)(H,22,26)(H,23,25)(H2,20,27,28)/t16-/m0/s1.
What are the key properties of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide?
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide has a molecular weight of 416.46 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide is sourced from PubChem (CID 71825786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).