1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole

C20H23BrN2O2S — CID 101126088

IUPAC1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole
SMILESCCCCCc1nc2ccc(S(C)(=O)=O)cc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O2S/c1-3-4-5-6-20-22-18-12-11-17(26(2,24)25)13-19(18)23(20)14-15-7-9-16(21)10-8-15/h7-13H,3-6,14H2,1-2H3
InChIKeyFFTYCAJPPMWWBB-UHFFFAOYSA-N
MW435.39 g/mol
LogP4.98
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole

1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole (PubChem CID 101126088) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole
PubChem CID101126088
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC Name1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole
SMILESCCCCCc1nc2ccc(S(C)(=O)=O)cc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O2S/c1-3-4-5-6-20-22-18-12-11-17(26(2,24)25)13-19(18)23(20)14-15-7-9-16(21)10-8-15/h7-13H,3-6,14H2,1-2H3
InChIKeyFFTYCAJPPMWWBB-UHFFFAOYSA-N
XLogP4.98
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt
CID 90473584
1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
CID 4627166
1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine
CID 139789095
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
4-[(2-butylbenzimidazol-1-yl)methyl]aniline
CID 54524981
methyl 4-[(2-butyl-6-fluorobenzimidazol-1-yl)methyl]benzoate
CID 15129916
[2-butyl-3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]methanol
CID 19094237
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
N-(benzenesulfonyl)-4-[(2-butylbenzimidazol-1-yl)methyl]benzamide
CID 19806374

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole (CID 101126088) is 1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole is CCCCCc1nc2ccc(S(C)(=O)=O)cc2n1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole?
The InChIKey is FFTYCAJPPMWWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-3-4-5-6-20-22-18-12-11-17(26(2,24)25)13-19(18)23(20)14-15-7-9-16(21)10-8-15/h7-13H,3-6,14H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole?
1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole has a molecular weight of 435.39 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole is sourced from PubChem (CID 101126088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).