N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide

C18H20BrN3O3S — CID 53043698

IUPACN-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(Br)c(C)c3)ccc21
InChIInChI=1S/C18H20BrN3O3S/c1-4-21-16-9-7-14(11-17(16)22(5-2)18(21)23)26(24,25)20-13-6-8-15(19)12(3)10-13/h6-11,20H,4-5H2,1-3H3
InChIKeyMQHIDUUCYFKNEK-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.71
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide

N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 53043698) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID53043698
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC NameN-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(Br)c(C)c3)ccc21
InChIInChI=1S/C18H20BrN3O3S/c1-4-21-16-9-7-14(11-17(16)22(5-2)18(21)23)26(24,25)20-13-6-8-15(19)12(3)10-13/h6-11,20H,4-5H2,1-3H3
InChIKeyMQHIDUUCYFKNEK-UHFFFAOYSA-N
XLogP3.71
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide (CID 53043698) is N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide is CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(Br)c(C)c3)ccc21.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is MQHIDUUCYFKNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-4-21-16-9-7-14(11-17(16)22(5-2)18(21)23)26(24,25)20-13-6-8-15(19)12(3)10-13/h6-11,20H,4-5H2,1-3H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 438.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 53043698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).