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

C17H18BrN3O3S — CID 17252076

IUPACN-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C17H18BrN3O3S/c1-3-20-15-10-9-14(11-16(15)21(4-2)17(20)22)25(23,24)19-13-7-5-12(18)6-8-13/h5-11,19H,3-4H2,1-2H3
InChIKeyYGWTWGYYTWRBAX-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.41
Rot. Bonds5

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

N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 17252076) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID17252076
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC NameN-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C17H18BrN3O3S/c1-3-20-15-10-9-14(11-16(15)21(4-2)17(20)22)25(23,24)19-13-7-5-12(18)6-8-13/h5-11,19H,3-4H2,1-2H3
InChIKeyYGWTWGYYTWRBAX-UHFFFAOYSA-N
XLogP3.41
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide (CID 17252076) is N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide is CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc21.
What is the InChIKey of N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is YGWTWGYYTWRBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-3-20-15-10-9-14(11-16(15)21(4-2)17(20)22)25(23,24)19-13-7-5-12(18)6-8-13/h5-11,19H,3-4H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 424.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 17252076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).