4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide

C22H24N4O3S — CID 3518334

IUPAC4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(O)=C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H24N4O3S/c1-3-13-26(14-4-2)30(28,29)17-11-9-16(10-12-17)21(27)18(15-23)22-24-19-7-5-6-8-20(19)25-22/h5-12,27H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyKTAGKVQOSYPRAX-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.32
Rot. Bonds8

About 4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide

4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide (PubChem CID 3518334) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide
PubChem CID3518334
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(O)=C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H24N4O3S/c1-3-13-26(14-4-2)30(28,29)17-11-9-16(10-12-17)21(27)18(15-23)22-24-19-7-5-6-8-20(19)25-22/h5-12,27H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyKTAGKVQOSYPRAX-UHFFFAOYSA-N
XLogP4.32
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 3264487
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile
CID 135498814
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135458298
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
CID 5091860
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4282209
acridine;4-(dipropylsulfamoyl)benzoic acid
CID 139187519
4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide
CID 2331571
2-phenyl-N,N-dipropyl-3H-benzimidazole-5-sulfonamide
CID 15995775
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile
CID 135562918
4-(1H-benzimidazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 101078161
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2417858
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 135466210

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide (CID 3518334) is 4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(C(O)=C(C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is KTAGKVQOSYPRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-13-26(14-4-2)30(28,29)17-11-9-16(10-12-17)21(27)18(15-23)22-24-19-7-5-6-8-20(19)25-22/h5-12,27H,3-4,13-14H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide?
4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 424.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 3518334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).