4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride

C23H17F2N3O3S — CID 46089481

IUPAC4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride
SMILESO=C(NCc1ccc(-c2ncc(-c3ccc(F)cc3)[nH]2)cc1)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C23H17F2N3O3S/c24-19-9-5-16(6-10-19)21-14-26-22(28-21)17-3-1-15(2-4-17)13-27-23(29)18-7-11-20(12-8-18)32(25,30)31/h1-12,14H,13H2,(H,26,28)(H,27,29)
InChIKeyFPMWTCTZBKSOOO-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.47
Rot. Bonds6

About 4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride

4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 46089481) has the molecular formula C23H17F2N3O3S and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride
PubChem CID46089481
Molecular FormulaC23H17F2N3O3S
Molecular Weight453.47 g/mol
Exact Mass453.10
IUPAC Name4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride
SMILESO=C(NCc1ccc(-c2ncc(-c3ccc(F)cc3)[nH]2)cc1)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C23H17F2N3O3S/c24-19-9-5-16(6-10-19)21-14-26-22(28-21)17-3-1-15(2-4-17)13-27-23(29)18-7-11-20(12-8-18)32(25,30)31/h1-12,14H,13H2,(H,26,28)(H,27,29)
InChIKeyFPMWTCTZBKSOOO-UHFFFAOYSA-N
XLogP4.47
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride (CID 46089481) is 4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride is O=C(NCc1ccc(-c2ncc(-c3ccc(F)cc3)[nH]2)cc1)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is FPMWTCTZBKSOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3S/c24-19-9-5-16(6-10-19)21-14-26-22(28-21)17-3-1-15(2-4-17)13-27-23(29)18-7-11-20(12-8-18)32(25,30)31/h1-12,14H,13H2,(H,26,28)(H,27,29).
What are the key properties of 4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride?
4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 453.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 46089481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).