N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium

C60H41F12N12O9S3+ — CID 158595224

IUPACN-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12.O=Cc1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F.O=S(=O)(Nc1cccc(C(O)c2c[nH]c3nccnc23)c1F)c1ccc(C(F)(F)F)cc1.c1c[nH+]c2[nH]ccc2n1
InChIInChI=1S/C20H14F4N4O3S.C20H12F4N4O3S.C14H9F4NO3S.C6H5N3/c2*21-16-13(18(29)14-10-27-19-17(14)25-8-9-26-19)2-1-3-15(16)28-32(30,31)12-6-4-11(5-7-12)20(22,23)24;15-13-9(8-20)2-1-3-12(13)19-23(21,22)11-6-4-10(5-7-11)14(16,17)18;1-2-8-6-5(1)7-3-4-9-6/h1-10,18,28-29H,(H,26,27);1-10,28H,(H,26,27);1-8,19H;1-4H,(H,8,9)/p+1
InChIKeyHUYGDPPQBHODKJ-UHFFFAOYSA-O
MW1398.24 g/mol
LogP11.98
Rot. Bonds14

About N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium

N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium (PubChem CID 158595224) has the molecular formula C60H41F12N12O9S3+ and a molecular weight of 1398.24 g/mol. Its IUPAC name is N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium.

Molecular Properties

Compound NameN-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium
PubChem CID158595224
Molecular FormulaC60H41F12N12O9S3+
Molecular Weight1398.24 g/mol
Exact Mass1397.21
IUPAC NameN-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12.O=Cc1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F.O=S(=O)(Nc1cccc(C(O)c2c[nH]c3nccnc23)c1F)c1ccc(C(F)(F)F)cc1.c1c[nH+]c2[nH]ccc2n1
InChIInChI=1S/C20H14F4N4O3S.C20H12F4N4O3S.C14H9F4NO3S.C6H5N3/c2*21-16-13(18(29)14-10-27-19-17(14)25-8-9-26-19)2-1-3-15(16)28-32(30,31)12-6-4-11(5-7-12)20(22,23)24;15-13-9(8-20)2-1-3-12(13)19-23(21,22)11-6-4-10(5-7-11)14(16,17)18;1-2-8-6-5(1)7-3-4-9-6/h1-10,18,28-29H,(H,26,27);1-10,28H,(H,26,27);1-8,19H;1-4H,(H,8,9)/p+1
InChIKeyHUYGDPPQBHODKJ-UHFFFAOYSA-O
XLogP11.98
TPSA318.84 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001398.24
LogP ≤ 511.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium?
The IUPAC name of N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium (CID 158595224) is N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium.
What is the SMILES notation for N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium?
The canonical SMILES for N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium is O=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12.O=Cc1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F.O=S(=O)(Nc1cccc(C(O)c2c[nH]c3nccnc23)c1F)c1ccc(C(F)(F)F)cc1.c1c[nH+]c2[nH]ccc2n1.
What is the InChIKey of N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium?
The InChIKey is HUYGDPPQBHODKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14F4N4O3S.C20H12F4N4O3S.C14H9F4NO3S.C6H5N3/c2*21-16-13(18(29)14-10-27-19-17(14)25-8-9-26-19)2-1-3-15(16)28-32(30,31)12-6-4-11(5-7-12)20(22,23)24;15-13-9(8-20)2-1-3-12(13)19-23(21,22)11-6-4-10(5-7-11)14(16,17)18;1-2-8-6-5(1)7-3-4-9-6/h1-10,18,28-29H,(H,26,27);1-10,28H,(H,26,27);1-8,19H;1-4H,(H,8,9)/p+1.
What are the key properties of N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium?
N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium has a molecular weight of 1398.24 g/mol, XLogP of 11.98, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;5H-pyrrolo[2,3-b]pyrazin-4-ium is sourced from PubChem (CID 158595224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).