4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide

C16H22N4O4S — CID 8742825

IUPAC4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C16H22N4O4S/c1-3-10-18-15(21)12(2)20-16(22)13-5-7-14(8-6-13)25(23,24)19-11-4-9-17/h5-8,12,19H,3-4,10-11H2,1-2H3,(H,18,21)(H,20,22)/t12-/m1/s1
InChIKeyCSUOFNYIOSXSJY-GFCCVEGCSA-N
MW366.44 g/mol
LogP0.52
Rot. Bonds9

About 4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide

4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide (PubChem CID 8742825) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
PubChem CID8742825
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C16H22N4O4S/c1-3-10-18-15(21)12(2)20-16(22)13-5-7-14(8-6-13)25(23,24)19-11-4-9-17/h5-8,12,19H,3-4,10-11H2,1-2H3,(H,18,21)(H,20,22)/t12-/m1/s1
InChIKeyCSUOFNYIOSXSJY-GFCCVEGCSA-N
XLogP0.52
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
4-[(4-chlorophenyl)sulfamoyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46819760
4-(2-cyanoethylsulfamoyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide
CID 78804741
4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide
CID 46591250
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8733150
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
methyl 4-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]benzoate
CID 8733711
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 55471877
N-[(4-chlorophenyl)methyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 32684648
3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46820237
4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 34298929
4-(2-cyanoethylsulfamoyl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 46529163

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide (CID 8742825) is 4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide is CCCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1.
What is the InChIKey of 4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The InChIKey is CSUOFNYIOSXSJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-3-10-18-15(21)12(2)20-16(22)13-5-7-14(8-6-13)25(23,24)19-11-4-9-17/h5-8,12,19H,3-4,10-11H2,1-2H3,(H,18,21)(H,20,22)/t12-/m1/s1.
What are the key properties of 4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide has a molecular weight of 366.44 g/mol, XLogP of 0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide is sourced from PubChem (CID 8742825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).