1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole

C21H22BrClN3O3S- — CID 70153579

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole
SMILESCCCCCN(C(=O)c1ccc2nc(C)n(Cc3ccc(Br)cc3Cl)c2c1)S(=O)[O-]
InChIInChI=1S/C21H23BrClN3O3S/c1-3-4-5-10-26(30(28)29)21(27)15-7-9-19-20(11-15)25(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,28,29)/p-1
InChIKeyLWHSVBSUCDGZMU-UHFFFAOYSA-M
MW511.85 g/mol
LogP5.24
Rot. Bonds8

About 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole

1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole (PubChem CID 70153579) has the molecular formula C21H22BrClN3O3S- and a molecular weight of 511.85 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole
PubChem CID70153579
Molecular FormulaC21H22BrClN3O3S-
Molecular Weight511.85 g/mol
Exact Mass510.03
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole
SMILESCCCCCN(C(=O)c1ccc2nc(C)n(Cc3ccc(Br)cc3Cl)c2c1)S(=O)[O-]
InChIInChI=1S/C21H23BrClN3O3S/c1-3-4-5-10-26(30(28)29)21(27)15-7-9-19-20(11-15)25(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,28,29)/p-1
InChIKeyLWHSVBSUCDGZMU-UHFFFAOYSA-M
XLogP5.24
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.85
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole
CID 174361471
ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508782
6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole
CID 174360847
3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide
CID 11306802
1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole
CID 66925954
3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18681118
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide
CID 174361161
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508820
ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508700

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole (CID 70153579) is 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole is CCCCCN(C(=O)c1ccc2nc(C)n(Cc3ccc(Br)cc3Cl)c2c1)S(=O)[O-].
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole?
The InChIKey is LWHSVBSUCDGZMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23BrClN3O3S/c1-3-4-5-10-26(30(28)29)21(27)15-7-9-19-20(11-15)25(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,28,29)/p-1.
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole?
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole has a molecular weight of 511.85 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole is sourced from PubChem (CID 70153579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).