N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide

C22H20BrN3O3S — CID 25040485

IUPACN-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)cc1Br
InChIInChI=1S/C22H20BrN3O3S/c1-29-21-10-7-15(13-18(21)23)11-12-24-30(27,28)17-8-9-19-20(14-17)26-22(25-19)16-5-3-2-4-6-16/h2-10,13-14,24H,11-12H2,1H3,(H,25,26)
InChIKeyFMZSZPLBGRHUTI-UHFFFAOYSA-N
MW486.39 g/mol
LogP4.52
Rot. Bonds7

About N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide

N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide (PubChem CID 25040485) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
PubChem CID25040485
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)cc1Br
InChIInChI=1S/C22H20BrN3O3S/c1-29-21-10-7-15(13-18(21)23)11-12-24-30(27,28)17-8-9-19-20(14-17)26-22(25-19)16-5-3-2-4-6-16/h2-10,13-14,24H,11-12H2,1H3,(H,25,26)
InChIKeyFMZSZPLBGRHUTI-UHFFFAOYSA-N
XLogP4.52
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 1120509
N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 122174787
N-(2-hydroxyethyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 176561332
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50837756
N-(4-chlorophenyl)-3-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]propanamide
CID 46273821
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
N-(3-chlorophenyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 22430107
3-bromo-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 103918422
N-(2,4-dimethylphenyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 22430112
N-[2-(2-methoxyphenyl)ethyl]-3H-benzimidazole-5-sulfonamide
CID 110759966
N-(2-methoxyethyl)-N-methyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 23936708

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide (CID 25040485) is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is FMZSZPLBGRHUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-29-21-10-7-15(13-18(21)23)11-12-24-30(27,28)17-8-9-19-20(14-17)26-22(25-19)16-5-3-2-4-6-16/h2-10,13-14,24H,11-12H2,1H3,(H,25,26).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide?
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 486.39 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-phenyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 25040485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).