5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid

C15H15N3O9S3 — CID 118347006

IUPAC5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid
SMILESCS(=O)(=O)c1nc2ccc(NCOc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)cc2[nH]1
InChIInChI=1S/C15H15N3O9S3/c1-28(19,20)15-17-13-3-2-9(4-14(13)18-15)16-8-27-10-5-11(29(21,22)23)7-12(6-10)30(24,25)26/h2-7,16H,8H2,1H3,(H,17,18)(H,21,22,23)(H,24,25,26)
InChIKeyYBTMUDUUOIWLEG-UHFFFAOYSA-N
MW477.50 g/mol
LogP0.91
Rot. Bonds7

About 5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid

5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid (PubChem CID 118347006) has the molecular formula C15H15N3O9S3 and a molecular weight of 477.50 g/mol. Its IUPAC name is 5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid
PubChem CID118347006
Molecular FormulaC15H15N3O9S3
Molecular Weight477.50 g/mol
Exact Mass477.00
IUPAC Name5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid
SMILESCS(=O)(=O)c1nc2ccc(NCOc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)cc2[nH]1
InChIInChI=1S/C15H15N3O9S3/c1-28(19,20)15-17-13-3-2-9(4-14(13)18-15)16-8-27-10-5-11(29(21,22)23)7-12(6-10)30(24,25)26/h2-7,16H,8H2,1H3,(H,17,18)(H,21,22,23)(H,24,25,26)
InChIKeyYBTMUDUUOIWLEG-UHFFFAOYSA-N
XLogP0.91
TPSA192.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole
CID 11507419
N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide
CID 123698941
methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid
CID 144728382
2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
CID 43829262
2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid
CID 82337205
6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid
CID 87680464
5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione
CID 21306131
2-tert-butyl-N-methoxy-3H-benzimidazol-5-amine
CID 155399354
N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide
CID 58190704
[2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite
CID 20663686
2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid
CID 20663689
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid (CID 118347006) is 5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid is CS(=O)(=O)c1nc2ccc(NCOc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)cc2[nH]1.
What is the InChIKey of 5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid?
The InChIKey is YBTMUDUUOIWLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O9S3/c1-28(19,20)15-17-13-3-2-9(4-14(13)18-15)16-8-27-10-5-11(29(21,22)23)7-12(6-10)30(24,25)26/h2-7,16H,8H2,1H3,(H,17,18)(H,21,22,23)(H,24,25,26).
What are the key properties of 5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid?
5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid has a molecular weight of 477.50 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid is sourced from PubChem (CID 118347006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).