tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate

C22H24FN3O4S — CID 91554723

IUPACtert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)OC(C)(C)C)cc2F)c1
InChIInChI=1S/C22H24FN3O4S/c1-22(2,3)30-21(27)17-10-11-19(18(23)12-17)26(13-16-8-6-5-7-9-16)31(28,29)20-14-25(4)15-24-20/h5-12,14-15H,13H2,1-4H3
InChIKeySORMMYKTEPKZIN-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate

tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate (PubChem CID 91554723) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate
PubChem CID91554723
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Nametert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)OC(C)(C)C)cc2F)c1
InChIInChI=1S/C22H24FN3O4S/c1-22(2,3)30-21(27)17-10-11-19(18(23)12-17)26(13-16-8-6-5-7-9-16)31(28,29)20-14-25(4)15-24-20/h5-12,14-15H,13H2,1-4H3
InChIKeySORMMYKTEPKZIN-UHFFFAOYSA-N
XLogP3.91
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate?
The IUPAC name of tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate (CID 91554723) is tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate is Cn1cnc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)OC(C)(C)C)cc2F)c1.
What is the InChIKey of tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate?
The InChIKey is SORMMYKTEPKZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-22(2,3)30-21(27)17-10-11-19(18(23)12-17)26(13-16-8-6-5-7-9-16)31(28,29)20-14-25(4)15-24-20/h5-12,14-15H,13H2,1-4H3.
What are the key properties of tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate?
tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate has a molecular weight of 445.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate is sourced from PubChem (CID 91554723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).