4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride

C21H18ClN5O2S — CID 163326791

IUPAC4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride
SMILESCc1ccc2nc(/C(C#N)=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)[nH]c2c1.Cl
InChIInChI=1S/C21H17N5O2S.ClH/c1-14-4-9-19-20(11-14)25-21(24-19)15(13-22)12-17-3-2-10-26(17)16-5-7-18(8-6-16)29(23,27)28;/h2-12H,1H3,(H,24,25)(H2,23,27,28);1H/b15-12+;
InChIKeyRDGQGTLCPYPDQE-JRUHLWALSA-N
MW439.93 g/mol
LogP3.80
Rot. Bonds4

About 4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride

4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride (PubChem CID 163326791) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is 4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride
PubChem CID163326791
Molecular FormulaC21H18ClN5O2S
Molecular Weight439.93 g/mol
Exact Mass439.09
IUPAC Name4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride
SMILESCc1ccc2nc(/C(C#N)=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)[nH]c2c1.Cl
InChIInChI=1S/C21H17N5O2S.ClH/c1-14-4-9-19-20(11-14)25-21(24-19)15(13-22)12-17-3-2-10-26(17)16-5-7-18(8-6-16)29(23,27)28;/h2-12H,1H3,(H,24,25)(H2,23,27,28);1H/b15-12+;
InChIKeyRDGQGTLCPYPDQE-JRUHLWALSA-N
XLogP3.80
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide
CID 39345815
3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3150879
3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4021162
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
CID 4652089
ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate
CID 3532475
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 3901270
(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537219
(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135581319
(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163327257
3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289900

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride (CID 163326791) is 4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride is Cc1ccc2nc(/C(C#N)=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)[nH]c2c1.Cl.
What is the InChIKey of 4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride?
The InChIKey is RDGQGTLCPYPDQE-JRUHLWALSA-N. The full InChI is InChI=1S/C21H17N5O2S.ClH/c1-14-4-9-19-20(11-14)25-21(24-19)15(13-22)12-17-3-2-10-26(17)16-5-7-18(8-6-16)29(23,27)28;/h2-12H,1H3,(H,24,25)(H2,23,27,28);1H/b15-12+;.
What are the key properties of 4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride?
4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride has a molecular weight of 439.93 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 163326791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).