2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid

C24H19N5O5S — CID 135533998

IUPAC2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C24H19N5O5S/c25-22-21(23-26-18-10-3-4-11-19(18)27-23)20(30)13-29(22)14-6-5-7-15(12-14)35(33,34)28-17-9-2-1-8-16(17)24(31)32/h1-12,25,28,30H,13H2,(H,26,27)(H,31,32)/b25-22-
InChIKeyPWGPUNWDNYLQBF-LVWGJNHUSA-N
MW489.51 g/mol
LogP3.83
Rot. Bonds6

About 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid

2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid (PubChem CID 135533998) has the molecular formula C24H19N5O5S and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid
PubChem CID135533998
Molecular FormulaC24H19N5O5S
Molecular Weight489.51 g/mol
Exact Mass489.11
IUPAC Name2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C24H19N5O5S/c25-22-21(23-26-18-10-3-4-11-19(18)27-23)20(30)13-29(22)14-6-5-7-15(12-14)35(33,34)28-17-9-2-1-8-16(17)24(31)32/h1-12,25,28,30H,13H2,(H,26,27)(H,31,32)/b25-22-
InChIKeyPWGPUNWDNYLQBF-LVWGJNHUSA-N
XLogP3.83
TPSA159.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide
CID 135437503
4-(1H-benzimidazol-2-yl)-5-imino-1-(1H-pyrazol-4-yl)-2H-pyrrol-3-ol
CID 136608725
4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol
CID 135493443
methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136724460
2-(benzenesulfonamido)-N-[3-(1H-benzimidazol-2-yl)phenyl]benzamide
CID 121040702
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724108
4-(1H-benzimidazol-2-yl)-1-(4-chloro-2-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135584855
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 135584870
1-(3-chlorophenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724483
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136723891
5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136726012

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid (CID 135533998) is 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is PWGPUNWDNYLQBF-LVWGJNHUSA-N. The full InChI is InChI=1S/C24H19N5O5S/c25-22-21(23-26-18-10-3-4-11-19(18)27-23)20(30)13-29(22)14-6-5-7-15(12-14)35(33,34)28-17-9-2-1-8-16(17)24(31)32/h1-12,25,28,30H,13H2,(H,26,27)(H,31,32)/b25-22-.
What are the key properties of 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid?
2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 489.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 135533998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).