N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide

C19H16F3N3O3S — CID 90557396

IUPACN-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2cnc3n2CCC3)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)28-15-7-9-16(10-8-15)29(26,27)24-14-5-3-13(4-6-14)17-12-23-18-2-1-11-25(17)18/h3-10,12,24H,1-2,11H2
InChIKeyAPMMBZZBMHESDX-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.20
Rot. Bonds5

About N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90557396) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90557396
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC NameN-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2cnc3n2CCC3)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)28-15-7-9-16(10-8-15)29(26,27)24-14-5-3-13(4-6-14)17-12-23-18-2-1-11-25(17)18/h3-10,12,24H,1-2,11H2
InChIKeyAPMMBZZBMHESDX-UHFFFAOYSA-N
XLogP4.20
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90557396) is N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1ccc(-c2cnc3n2CCC3)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is APMMBZZBMHESDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c20-19(21,22)28-15-7-9-16(10-8-15)29(26,27)24-14-5-3-13(4-6-14)17-12-23-18-2-1-11-25(17)18/h3-10,12,24H,1-2,11H2.
What are the key properties of N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 423.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90557396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).