5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole

C16H16N3O4S- — CID 155099993

IUPAC5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole
SMILESCOc1cc2ncn(-c3ccc(CNS(=O)[O-])cc3)c2cc1OC
InChIInChI=1S/C16H17N3O4S/c1-22-15-7-13-14(8-16(15)23-2)19(10-17-13)12-5-3-11(4-6-12)9-18-24(20)21/h3-8,10,18H,9H2,1-2H3,(H,20,21)/p-1
InChIKeyRHIQJCSMRKUDDJ-UHFFFAOYSA-M
MW346.39 g/mol
LogP1.93
Rot. Bonds6

About 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole

5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole (PubChem CID 155099993) has the molecular formula C16H16N3O4S- and a molecular weight of 346.39 g/mol. Its IUPAC name is 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole.

Molecular Properties

Compound Name5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole
PubChem CID155099993
Molecular FormulaC16H16N3O4S-
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole
SMILESCOc1cc2ncn(-c3ccc(CNS(=O)[O-])cc3)c2cc1OC
InChIInChI=1S/C16H17N3O4S/c1-22-15-7-13-14(8-16(15)23-2)19(10-17-13)12-5-3-11(4-6-12)9-18-24(20)21/h3-8,10,18H,9H2,1-2H3,(H,20,21)/p-1
InChIKeyRHIQJCSMRKUDDJ-UHFFFAOYSA-M
XLogP1.93
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole?
The IUPAC name of 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole (CID 155099993) is 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole.
What is the SMILES notation for 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole?
The canonical SMILES for 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole is COc1cc2ncn(-c3ccc(CNS(=O)[O-])cc3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole?
The InChIKey is RHIQJCSMRKUDDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N3O4S/c1-22-15-7-13-14(8-16(15)23-2)19(10-17-13)12-5-3-11(4-6-12)9-18-24(20)21/h3-8,10,18H,9H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole?
5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole has a molecular weight of 346.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole is sourced from PubChem (CID 155099993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).