4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide

C20H15N5O2S — CID 39345815

IUPAC4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide
SMILESN#C/C(=C/c1cccn1-c1ccc(S(N)(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15N5O2S/c21-13-14(20-23-18-5-1-2-6-19(18)24-20)12-16-4-3-11-25(16)15-7-9-17(10-8-15)28(22,26)27/h1-12H,(H,23,24)(H2,22,26,27)/b14-12-
InChIKeyCEUBSGZWIVLHPX-OWBHPGMISA-N
MW389.44 g/mol
LogP3.07
Rot. Bonds4

About 4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide

4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide (PubChem CID 39345815) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide
PubChem CID39345815
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide
SMILESN#C/C(=C/c1cccn1-c1ccc(S(N)(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15N5O2S/c21-13-14(20-23-18-5-1-2-6-19(18)24-20)12-16-4-3-11-25(16)15-7-9-17(10-8-15)28(22,26)27/h1-12H,(H,23,24)(H2,22,26,27)/b14-12-
InChIKeyCEUBSGZWIVLHPX-OWBHPGMISA-N
XLogP3.07
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.07
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-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride
CID 163326791
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
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate
CID 3532475
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate
CID 126072028
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
CID 50858026
2-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 3149509

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide (CID 39345815) is 4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide is N#C/C(=C/c1cccn1-c1ccc(S(N)(=O)=O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is CEUBSGZWIVLHPX-OWBHPGMISA-N. The full InChI is InChI=1S/C20H15N5O2S/c21-13-14(20-23-18-5-1-2-6-19(18)24-20)12-16-4-3-11-25(16)15-7-9-17(10-8-15)28(22,26)27/h1-12H,(H,23,24)(H2,22,26,27)/b14-12-.
What are the key properties of 4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide?
4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 389.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 39345815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).