N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

C27H26F3N3O4S — CID 44530130

IUPACN-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2S.C2HF3O2/c1-18(2)27-17-19-8-10-20(11-9-19)21-12-14-23(15-13-21)28-31(29,30)24-7-3-5-22-6-4-16-26-25(22)24;3-2(4,5)1(6)7/h3-16,18,27-28H,17H2,1-2H3;(H,6,7)
InChIKeyLTOZUVIEVGMOFK-UHFFFAOYSA-N
MW545.58 g/mol
LogP5.83
Rot. Bonds7

About N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44530130) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44530130
Molecular FormulaC27H26F3N3O4S
Molecular Weight545.58 g/mol
Exact Mass545.16
IUPAC NameN-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2S.C2HF3O2/c1-18(2)27-17-19-8-10-20(11-9-19)21-12-14-23(15-13-21)28-31(29,30)24-7-3-5-22-6-4-16-26-25(22)24;3-2(4,5)1(6)7/h3-16,18,27-28H,17H2,1-2H3;(H,6,7)
InChIKeyLTOZUVIEVGMOFK-UHFFFAOYSA-N
XLogP5.83
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (CID 44530130) is N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is CC(C)NCc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LTOZUVIEVGMOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S.C2HF3O2/c1-18(2)27-17-19-8-10-20(11-9-19)21-12-14-23(15-13-21)28-31(29,30)24-7-3-5-22-6-4-16-26-25(22)24;3-2(4,5)1(6)7/h3-16,18,27-28H,17H2,1-2H3;(H,6,7).
What are the key properties of N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 545.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).