2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate

C24H24BrN3O3S — CID 139235330

IUPAC2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C)c2ccc(-c3nc4cc(Br)ccc4n3C)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)24-26-22-16-19(25)8-13-23(22)28(24)3/h4-13,16H,14-15H2,1-3H3
InChIKeyXDOHMMREVPDEQD-UHFFFAOYSA-N
MW514.45 g/mol
LogP5.15
Rot. Bonds7

About 2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate

2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate (PubChem CID 139235330) has the molecular formula C24H24BrN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
PubChem CID139235330
Molecular FormulaC24H24BrN3O3S
Molecular Weight514.45 g/mol
Exact Mass513.07
IUPAC Name2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C)c2ccc(-c3nc4cc(Br)ccc4n3C)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)24-26-22-16-19(25)8-13-23(22)28(24)3/h4-13,16H,14-15H2,1-3H3
InChIKeyXDOHMMREVPDEQD-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate (CID 139235330) is 2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN(C)c2ccc(-c3nc4cc(Br)ccc4n3C)cc2)cc1.
What is the InChIKey of 2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The InChIKey is XDOHMMREVPDEQD-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)24-26-22-16-19(25)8-13-23(22)28(24)3/h4-13,16H,14-15H2,1-3H3.
What are the key properties of 2-[4-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
2-[4-(5-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-(5-bromo-1-methylbenzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139235330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).