2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide

C18H20BrN3O3S — CID 38895198

IUPAC2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(COc2ccccc2Br)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H20BrN3O3S/c1-2-3-10-22-16-9-8-13(26(20,23)24)11-15(16)21-18(22)12-25-17-7-5-4-6-14(17)19/h4-9,11H,2-3,10,12H2,1H3,(H2,20,23,24)
InChIKeyJOCSWYBDZJPCCN-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.83
Rot. Bonds7

About 2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide

2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide (PubChem CID 38895198) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
PubChem CID38895198
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(COc2ccccc2Br)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H20BrN3O3S/c1-2-3-10-22-16-9-8-13(26(20,23)24)11-15(16)21-18(22)12-25-17-7-5-4-6-14(17)19/h4-9,11H,2-3,10,12H2,1H3,(H2,20,23,24)
InChIKeyJOCSWYBDZJPCCN-UHFFFAOYSA-N
XLogP3.83
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-2-[(2-cyanophenoxy)methyl]benzimidazole-5-sulfonamide
CID 4780765
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 43026046
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 40709893
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
CID 18225646
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate
CID 29351454
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18123005
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-[(2-methylbenzoyl)amino]propanoate
CID 32512230
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate
CID 29349929
1-butyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 7494246
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42918344
2-[(2-cyanophenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39795045
2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide
CID 24584849

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide (CID 38895198) is 2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide is CCCCn1c(COc2ccccc2Br)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide?
The InChIKey is JOCSWYBDZJPCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-2-3-10-22-16-9-8-13(26(20,23)24)11-15(16)21-18(22)12-25-17-7-5-4-6-14(17)19/h4-9,11H,2-3,10,12H2,1H3,(H2,20,23,24).
What are the key properties of 2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide?
2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide has a molecular weight of 438.35 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 38895198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).