methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate

C18H18BrN3O5S — CID 167895765

IUPACmethyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C18H18BrN3O5S/c1-10-5-6-13(11(7-10)17(23)27-4)20-28(25,26)16-9-15-14(8-12(16)19)21(2)18(24)22(15)3/h5-9,20H,1-4H3
InChIKeyDIGGZGLMEHZUQI-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate

methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate (PubChem CID 167895765) has the molecular formula C18H18BrN3O5S and a molecular weight of 468.33 g/mol. Its IUPAC name is methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate
PubChem CID167895765
Molecular FormulaC18H18BrN3O5S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Namemethyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C18H18BrN3O5S/c1-10-5-6-13(11(7-10)17(23)27-4)20-28(25,26)16-9-15-14(8-12(16)19)21(2)18(24)22(15)3/h5-9,20H,1-4H3
InChIKeyDIGGZGLMEHZUQI-UHFFFAOYSA-N
XLogP2.54
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate?
The IUPAC name of methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate (CID 167895765) is methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate?
The InChIKey is DIGGZGLMEHZUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S/c1-10-5-6-13(11(7-10)17(23)27-4)20-28(25,26)16-9-15-14(8-12(16)19)21(2)18(24)22(15)3/h5-9,20H,1-4H3.
What are the key properties of methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate?
methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate has a molecular weight of 468.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate is sourced from PubChem (CID 167895765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).