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

C23H22BrN3O3S — CID 139235315

IUPAC2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C)c2ccc(-c3nc4ccc(Br)cc4[nH]3)cc2)cc1
InChIInChI=1S/C23H22BrN3O3S/c1-16-3-10-20(11-4-16)31(28,29)30-14-13-27(2)19-8-5-17(6-9-19)23-25-21-12-7-18(24)15-22(21)26-23/h3-12,15H,13-14H2,1-2H3,(H,25,26)
InChIKeyUDNNJNMAFPIMKE-UHFFFAOYSA-N
MW500.42 g/mol
LogP5.14
Rot. Bonds7

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

2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate (PubChem CID 139235315) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is 2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
PubChem CID139235315
Molecular FormulaC23H22BrN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.06
IUPAC Name2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C)c2ccc(-c3nc4ccc(Br)cc4[nH]3)cc2)cc1
InChIInChI=1S/C23H22BrN3O3S/c1-16-3-10-20(11-4-16)31(28,29)30-14-13-27(2)19-8-5-17(6-9-19)23-25-21-12-7-18(24)15-22(21)26-23/h3-12,15H,13-14H2,1-2H3,(H,25,26)
InChIKeyUDNNJNMAFPIMKE-UHFFFAOYSA-N
XLogP5.14
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate (CID 139235315) is 2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN(C)c2ccc(-c3nc4ccc(Br)cc4[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The InChIKey is UDNNJNMAFPIMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c1-16-3-10-20(11-4-16)31(28,29)30-14-13-27(2)19-8-5-17(6-9-19)23-25-21-12-7-18(24)15-22(21)26-23/h3-12,15H,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate has a molecular weight of 500.42 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139235315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).