1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid

C17H22BrN3O5S — CID 166341424

IUPAC1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC(C)(C)C(C(=O)O)C3)c(Br)cc21
InChIInChI=1S/C17H22BrN3O5S/c1-17(2)5-6-21(9-10(17)15(22)23)27(25,26)14-8-13-12(7-11(14)18)19(3)16(24)20(13)4/h7-8,10H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyPMJNEJFWWVZZQD-UHFFFAOYSA-N
MW460.35 g/mol
LogP1.76
Rot. Bonds3

About 1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid

1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid (PubChem CID 166341424) has the molecular formula C17H22BrN3O5S and a molecular weight of 460.35 g/mol. Its IUPAC name is 1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid
PubChem CID166341424
Molecular FormulaC17H22BrN3O5S
Molecular Weight460.35 g/mol
Exact Mass459.05
IUPAC Name1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC(C)(C)C(C(=O)O)C3)c(Br)cc21
InChIInChI=1S/C17H22BrN3O5S/c1-17(2)5-6-21(9-10(17)15(22)23)27(25,26)14-8-13-12(7-11(14)18)19(3)16(24)20(13)4/h7-8,10H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyPMJNEJFWWVZZQD-UHFFFAOYSA-N
XLogP1.76
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid (CID 166341424) is 1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid is Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC(C)(C)C(C(=O)O)C3)c(Br)cc21.
What is the InChIKey of 1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid?
The InChIKey is PMJNEJFWWVZZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O5S/c1-17(2)5-6-21(9-10(17)15(22)23)27(25,26)14-8-13-12(7-11(14)18)19(3)16(24)20(13)4/h7-8,10H,5-6,9H2,1-4H3,(H,22,23).
What are the key properties of 1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid?
1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid has a molecular weight of 460.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 166341424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).