[2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate

C24H22BrN3O5S — CID 175450845

IUPAC[2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCOc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H22BrN3O5S/c1-12-8-13(2)22(14(3)9-12)34(30,31)33-21-17(25)10-15(11-19(21)32-4)24-27-18-7-5-6-16(23(26)29)20(18)28-24/h5-11H,1-4H3,(H2,26,29)(H,27,28)
InChIKeyGLEGMISPFJWWOQ-UHFFFAOYSA-N
MW544.43 g/mol
LogP4.79
Rot. Bonds6

About [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate

[2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 175450845) has the molecular formula C24H22BrN3O5S and a molecular weight of 544.43 g/mol. Its IUPAC name is [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID175450845
Molecular FormulaC24H22BrN3O5S
Molecular Weight544.43 g/mol
Exact Mass543.05
IUPAC Name[2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCOc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H22BrN3O5S/c1-12-8-13(2)22(14(3)9-12)34(30,31)33-21-17(25)10-15(11-19(21)32-4)24-27-18-7-5-6-16(23(26)29)20(18)28-24/h5-11H,1-4H3,(H2,26,29)(H,27,28)
InChIKeyGLEGMISPFJWWOQ-UHFFFAOYSA-N
XLogP4.79
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate (CID 175450845) is [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate is COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is GLEGMISPFJWWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O5S/c1-12-8-13(2)22(14(3)9-12)34(30,31)33-21-17(25)10-15(11-19(21)32-4)24-27-18-7-5-6-16(23(26)29)20(18)28-24/h5-11H,1-4H3,(H2,26,29)(H,27,28).
What are the key properties of [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
[2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 544.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 175450845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).