2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate

C24H24BrN3O3S — CID 139235329

IUPAC2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C)c2ccc(-c3nc4ccc(Br)cc4n3C)cc2)cc1
InChIInChI=1S/C24H24BrN3O3S/c1-17-4-11-21(12-5-17)32(29,30)31-15-14-27(2)20-9-6-18(7-10-20)24-26-22-13-8-19(25)16-23(22)28(24)3/h4-13,16H,14-15H2,1-3H3
InChIKeyRTICBOWWWZSGPV-UHFFFAOYSA-N
MW514.45 g/mol
LogP5.15
Rot. Bonds7

About 2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate

2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate (PubChem CID 139235329) has the molecular formula C24H24BrN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
PubChem CID139235329
Molecular FormulaC24H24BrN3O3S
Molecular Weight514.45 g/mol
Exact Mass513.07
IUPAC Name2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C)c2ccc(-c3nc4ccc(Br)cc4n3C)cc2)cc1
InChIInChI=1S/C24H24BrN3O3S/c1-17-4-11-21(12-5-17)32(29,30)31-15-14-27(2)20-9-6-18(7-10-20)24-26-22-13-8-19(25)16-23(22)28(24)3/h4-13,16H,14-15H2,1-3H3
InChIKeyRTICBOWWWZSGPV-UHFFFAOYSA-N
XLogP5.15
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-Cyclohexyl-N-methyl-4-(2-methyl-benzoimidazol-1-ylmethyl)-benzenesulfonamide
CID 44284466
1-(4-Bromobenzenesulfonyl)-2-[(1E)-2-(4-methylphenyl)ethenyl]-1H-1,3-benzodiazole
CID 16034349
2-Benzyl-1-(4-bromophenyl)sulfonylbenzimidazole
CID 2920982
N-(4-bromo-2-{[(1-ethyl-1H-benzimidazol-2-yl)amino]methyl}phenyl)-4-methylbenzenesulfonamide
CID 1339800
1-methyl-2-({4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}methyl)-1H-benzimidazole
CID 3245046
[(2S,5R,6R)-13,15-dibromo-14-methyl-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate
CID 164611834
[(2S,5R,6R)-12,14-dibromo-13-methyl-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate
CID 164622696
6-Bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
CID 71746991
4-Bromo-N-{2-[2-(4-fluorophenyl)-1H-1,3-benzodiazol-1-YL]ethyl}benzene-1-sulfonamide
CID 53063220
5-Bromo-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
CID 118728112
[(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate
CID 164625001
2-Tosyl-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 598648

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate (CID 139235329) is 2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN(C)c2ccc(-c3nc4ccc(Br)cc4n3C)cc2)cc1.
What is the InChIKey of 2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The InChIKey is RTICBOWWWZSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O3S/c1-17-4-11-21(12-5-17)32(29,30)31-15-14-27(2)20-9-6-18(7-10-20)24-26-22-13-8-19(25)16-23(22)28(24)3/h4-13,16H,14-15H2,1-3H3.
What are the key properties of 2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate has a molecular weight of 514.45 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139235329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).