N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide

C19H19N5O3S — CID 55471877

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide
SMILESCC(NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19N5O3S/c1-13(18-23-16-5-2-3-6-17(16)24-18)22-19(25)14-7-9-15(10-8-14)28(26,27)21-12-4-11-20/h2-3,5-10,13,21H,4,12H2,1H3,(H,22,25)(H,23,24)
InChIKeyVJSWIXIYNPXVIW-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.25
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide

N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide (PubChem CID 55471877) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide
PubChem CID55471877
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide
SMILESCC(NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19N5O3S/c1-13(18-23-16-5-2-3-6-17(16)24-18)22-19(25)14-7-9-15(10-8-14)28(26,27)21-12-4-11-20/h2-3,5-10,13,21H,4,12H2,1H3,(H,22,25)(H,23,24)
InChIKeyVJSWIXIYNPXVIW-UHFFFAOYSA-N
XLogP2.25
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.25
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

N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 18124167
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 55488977
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 920428
4-(aminomethyl)-N-[1-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 82546053
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16596277
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfinylbenzamide
CID 78806018
4-(2-cyanoethylsulfamoyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide
CID 78804741
4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide
CID 46591250
4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8742825
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 18116353
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95872440
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 55436294

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide (CID 55471877) is N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide is CC(NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The InChIKey is VJSWIXIYNPXVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-13(18-23-16-5-2-3-6-17(16)24-18)22-19(25)14-7-9-15(10-8-14)28(26,27)21-12-4-11-20/h2-3,5-10,13,21H,4,12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide?
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide has a molecular weight of 397.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide is sourced from PubChem (CID 55471877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).