N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide

C17H24BrClF3N3O2S — CID 159905687

IUPACN-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide
SMILESCCn1c(C)[n+](CCCCNS(=O)(=O)CC)c2cc(C(F)(F)F)c(Cl)cc21.[Br-]
InChIInChI=1S/C17H24ClF3N3O2S.BrH/c1-4-23-12(3)24(9-7-6-8-22-27(25,26)5-2)15-10-13(17(19,20)21)14(18)11-16(15)23;/h10-11,22H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyNWNRCGYMUZLALG-UHFFFAOYSA-M
MW506.82 g/mol
LogP0.65
Rot. Bonds8

About N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide

N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide (PubChem CID 159905687) has the molecular formula C17H24BrClF3N3O2S and a molecular weight of 506.82 g/mol. Its IUPAC name is N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide.

Molecular Properties

Compound NameN-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide
PubChem CID159905687
Molecular FormulaC17H24BrClF3N3O2S
Molecular Weight506.82 g/mol
Exact Mass505.04
IUPAC NameN-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide
SMILESCCn1c(C)[n+](CCCCNS(=O)(=O)CC)c2cc(C(F)(F)F)c(Cl)cc21.[Br-]
InChIInChI=1S/C17H24ClF3N3O2S.BrH/c1-4-23-12(3)24(9-7-6-8-22-27(25,26)5-2)15-10-13(17(19,20)21)14(18)11-16(15)23;/h10-11,22H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyNWNRCGYMUZLALG-UHFFFAOYSA-M
XLogP0.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.82
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide?
The IUPAC name of N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide (CID 159905687) is N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide.
What is the SMILES notation for N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide?
The canonical SMILES for N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide is CCn1c(C)[n+](CCCCNS(=O)(=O)CC)c2cc(C(F)(F)F)c(Cl)cc21.[Br-].
What is the InChIKey of N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide?
The InChIKey is NWNRCGYMUZLALG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24ClF3N3O2S.BrH/c1-4-23-12(3)24(9-7-6-8-22-27(25,26)5-2)15-10-13(17(19,20)21)14(18)11-16(15)23;/h10-11,22H,4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide?
N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide has a molecular weight of 506.82 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide is sourced from PubChem (CID 159905687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).