(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate

C19H20FN3O4S — CID 7494126

IUPAC(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate
SMILESCCCCn1c(COC(=O)c2cccc(F)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H20FN3O4S/c1-2-3-9-23-17-8-7-15(28(21,25)26)11-16(17)22-18(23)12-27-19(24)13-5-4-6-14(20)10-13/h4-8,10-11H,2-3,9,12H2,1H3,(H2,21,25,26)
InChIKeyMIGSHJIRDYLTOD-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.98
Rot. Bonds7

About (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate (PubChem CID 7494126) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate.

Molecular Properties

Compound Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate
PubChem CID7494126
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate
SMILESCCCCn1c(COC(=O)c2cccc(F)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H20FN3O4S/c1-2-3-9-23-17-8-7-15(28(21,25)26)11-16(17)22-18(23)12-27-19(24)13-5-4-6-14(20)10-13/h4-8,10-11H,2-3,9,12H2,1H3,(H2,21,25,26)
InChIKeyMIGSHJIRDYLTOD-UHFFFAOYSA-N
XLogP2.98
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate?
The IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate (CID 7494126) is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate.
What is the SMILES notation for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate?
The canonical SMILES for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate is CCCCn1c(COC(=O)c2cccc(F)c2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate?
The InChIKey is MIGSHJIRDYLTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-2-3-9-23-17-8-7-15(28(21,25)26)11-16(17)22-18(23)12-27-19(24)13-5-4-6-14(20)10-13/h4-8,10-11H,2-3,9,12H2,1H3,(H2,21,25,26).
What are the key properties of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate?
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-fluorobenzoate is sourced from PubChem (CID 7494126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).