2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate

C18H20BrN3O3S — CID 59442868

IUPAC2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c(CCN)nc3ccc(Br)cc32)cc1
InChIInChI=1S/C18H20BrN3O3S/c1-13-2-5-15(6-3-13)26(23,24)25-11-10-22-17-12-14(19)4-7-16(17)21-18(22)8-9-20/h2-7,12H,8-11,20H2,1H3
InChIKeyMYIJVCSMAYEAMH-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.01
Rot. Bonds7

About 2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate

2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 59442868) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
PubChem CID59442868
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c(CCN)nc3ccc(Br)cc32)cc1
InChIInChI=1S/C18H20BrN3O3S/c1-13-2-5-15(6-3-13)26(23,24)25-11-10-22-17-12-14(19)4-7-16(17)21-18(22)8-9-20/h2-7,12H,8-11,20H2,1H3
InChIKeyMYIJVCSMAYEAMH-UHFFFAOYSA-N
XLogP3.01
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate (CID 59442868) is 2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2c(CCN)nc3ccc(Br)cc32)cc1.
What is the InChIKey of 2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is MYIJVCSMAYEAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-13-2-5-15(6-3-13)26(23,24)25-11-10-22-17-12-14(19)4-7-16(17)21-18(22)8-9-20/h2-7,12H,8-11,20H2,1H3.
What are the key properties of 2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?
2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 438.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59442868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).