4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide

C20H20N4O3S — CID 2331571

IUPAC4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-24(4-2)28(26,27)15-11-9-14(10-12-15)19(25)16(13-21)20-22-17-7-5-6-8-18(17)23-20/h5-12,16H,3-4H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeySDVRILWDQMJTSW-INIZCTEOSA-N
MW396.47 g/mol
LogP3.08
Rot. Bonds7

About 4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide

4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide (PubChem CID 2331571) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide
PubChem CID2331571
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-24(4-2)28(26,27)15-11-9-14(10-12-15)19(25)16(13-21)20-22-17-7-5-6-8-18(17)23-20/h5-12,16H,3-4H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeySDVRILWDQMJTSW-INIZCTEOSA-N
XLogP3.08
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-benzimidazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 101078161
4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide
CID 135904298
2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
CID 23963467
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(diethylsulfamoyl)benzamide
CID 21008890
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile
CID 4009718
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705
2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile
CID 154773694
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(5-phenyl-3-pyridinyl)propanenitrile
CID 129380747
N-(1H-benzimidazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27649678
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide (CID 2331571) is 4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is SDVRILWDQMJTSW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-24(4-2)28(26,27)15-11-9-14(10-12-15)19(25)16(13-21)20-22-17-7-5-6-8-18(17)23-20/h5-12,16H,3-4H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide?
4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2331571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).