[3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid

C24H22N4O8S3 — CID 59660362

IUPAC[3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid
SMILESCc1nc2ccc(S(=O)(=O)c3ccc4nc(-c5cc(CS(=O)(=O)O)cc(C)c5CS(=O)(=O)O)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C24H22N4O8S3/c1-13-7-15(11-37(29,30)31)8-18(19(13)12-38(32,33)34)24-27-21-6-4-17(10-23(21)28-24)39(35,36)16-3-5-20-22(9-16)26-14(2)25-20/h3-10H,11-12H2,1-2H3,(H,25,26)(H,27,28)(H,29,30,31)(H,32,33,34)
InChIKeyGKSFUURSBZKTSV-UHFFFAOYSA-N
MW590.66 g/mol
LogP3.33
Rot. Bonds7

About [3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid

[3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid (PubChem CID 59660362) has the molecular formula C24H22N4O8S3 and a molecular weight of 590.66 g/mol. Its IUPAC name is [3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid
PubChem CID59660362
Molecular FormulaC24H22N4O8S3
Molecular Weight590.66 g/mol
Exact Mass590.06
IUPAC Name[3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid
SMILESCc1nc2ccc(S(=O)(=O)c3ccc4nc(-c5cc(CS(=O)(=O)O)cc(C)c5CS(=O)(=O)O)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C24H22N4O8S3/c1-13-7-15(11-37(29,30)31)8-18(19(13)12-38(32,33)34)24-27-21-6-4-17(10-23(21)28-24)39(35,36)16-3-5-20-22(9-16)26-14(2)25-20/h3-10H,11-12H2,1-2H3,(H,25,26)(H,27,28)(H,29,30,31)(H,32,33,34)
InChIKeyGKSFUURSBZKTSV-UHFFFAOYSA-N
XLogP3.33
TPSA200.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[6-[[2-[4-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]benzenesulfonic acid
CID 59467402
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
2-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]ethanol
CID 116852802
2-(2,3-dimethylphenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067938
[6-[[2-(hydroxymethyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]methanol
CID 1080107
2-methyl-N-(pyridin-4-ylmethyl)-3H-benzimidazole-5-sulfonamide
CID 110760126
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
N-benzyl-2-methyl-N-propan-2-yl-3H-benzimidazole-5-sulfonamide
CID 110760148
3-methyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzenesulfonamide
CID 110785691
2-methyl-N-(3-methylbutyl)-3H-benzimidazole-5-sulfonamide
CID 110760149
N-[2-(dimethylamino)ethyl]-2-methyl-3H-benzimidazole-5-sulfonamide
CID 110760103
N-[3-(dimethylamino)propyl]-2-methyl-3H-benzimidazole-5-sulfonamide
CID 110760105

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid?
The IUPAC name of [3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid (CID 59660362) is [3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid.
What is the SMILES notation for [3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid?
The canonical SMILES for [3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid is Cc1nc2ccc(S(=O)(=O)c3ccc4nc(-c5cc(CS(=O)(=O)O)cc(C)c5CS(=O)(=O)O)[nH]c4c3)cc2[nH]1.
What is the InChIKey of [3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid?
The InChIKey is GKSFUURSBZKTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O8S3/c1-13-7-15(11-37(29,30)31)8-18(19(13)12-38(32,33)34)24-27-21-6-4-17(10-23(21)28-24)39(35,36)16-3-5-20-22(9-16)26-14(2)25-20/h3-10H,11-12H2,1-2H3,(H,25,26)(H,27,28)(H,29,30,31)(H,32,33,34).
What are the key properties of [3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid?
[3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid has a molecular weight of 590.66 g/mol, XLogP of 3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]-4-(sulfomethyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 59660362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).