tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate

C23H26FN3O4S — CID 67202037

IUPACtert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate
SMILESCC/C=C/c1nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C23H26FN3O4S/c1-5-6-7-21-25-19-14-17(26-32(29,30)18-11-8-16(24)9-12-18)10-13-20(19)27(21)15-22(28)31-23(2,3)4/h6-14,26H,5,15H2,1-4H3/b7-6+
InChIKeyRHUJNYMQEVJCMM-VOTSOKGWSA-N
MW459.54 g/mol
LogP4.74
Rot. Bonds7

About tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate

tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate (PubChem CID 67202037) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate
PubChem CID67202037
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Nametert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate
SMILESCC/C=C/c1nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C23H26FN3O4S/c1-5-6-7-21-25-19-14-17(26-32(29,30)18-11-8-16(24)9-12-18)10-13-20(19)27(21)15-22(28)31-23(2,3)4/h6-14,26H,5,15H2,1-4H3/b7-6+
InChIKeyRHUJNYMQEVJCMM-VOTSOKGWSA-N
XLogP4.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate (CID 67202037) is tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate is CC/C=C/c1nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate?
The InChIKey is RHUJNYMQEVJCMM-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-5-6-7-21-25-19-14-17(26-32(29,30)18-11-8-16(24)9-12-18)10-13-20(19)27(21)15-22(28)31-23(2,3)4/h6-14,26H,5,15H2,1-4H3/b7-6+.
What are the key properties of tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate?
tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate has a molecular weight of 459.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(E)-but-1-enyl]-5-[(4-fluorophenyl)sulfonylamino]benzimidazol-1-yl]acetate is sourced from PubChem (CID 67202037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).