4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide

C19H19N5O3S — CID 136723927

IUPAC4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19N5O3S/c1-10-7-14-15(8-11(10)2)23-19(22-14)17-16(25)9-24(18(17)20)12-3-5-13(6-4-12)28(21,26)27/h3-8,20,25H,9H2,1-2H3,(H,22,23)(H2,21,26,27)/b20-18-
InChIKeyMJJJNJYSIZCZPZ-ZZEZOPTASA-N
MW397.46 g/mol
LogP2.59
Rot. Bonds3

About 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide

4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 136723927) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID136723927
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19N5O3S/c1-10-7-14-15(8-11(10)2)23-19(22-14)17-16(25)9-24(18(17)20)12-3-5-13(6-4-12)28(21,26)27/h3-8,20,25H,9H2,1-2H3,(H,22,23)(H2,21,26,27)/b20-18-
InChIKeyMJJJNJYSIZCZPZ-ZZEZOPTASA-N
XLogP2.59
TPSA136.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723844
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723911
1-[4-(diethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723843
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136723891
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723909
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
CID 136723881
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723921
ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136723904
1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773875
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol
CID 136723945
propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136723907
1-(3,5-dichlorophenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773876

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide (CID 136723927) is 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide is [H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is MJJJNJYSIZCZPZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-10-7-14-15(8-11(10)2)23-19(22-14)17-16(25)9-24(18(17)20)12-3-5-13(6-4-12)28(21,26)27/h3-8,20,25H,9H2,1-2H3,(H,22,23)(H2,21,26,27)/b20-18-.
What are the key properties of 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide?
4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 136723927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).