4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H16ClF3N4O4S — CID 117074781

IUPAC4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccc(Cl)cn4)c3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15ClN4O2S.C2HF3O2/c21-15-6-9-20(24-12-15)25-19-3-1-2-18-17(19)10-14(11-23-18)13-4-7-16(8-5-13)28(22,26)27;3-2(4,5)1(6)7/h1-12H,(H,24,25)(H2,22,26,27);(H,6,7)
InChIKeySXINFWHWIVXFOC-UHFFFAOYSA-N
MW524.91 g/mol
LogP4.97
Rot. Bonds4

About 4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 117074781) has the molecular formula C22H16ClF3N4O4S and a molecular weight of 524.91 g/mol. Its IUPAC name is 4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID117074781
Molecular FormulaC22H16ClF3N4O4S
Molecular Weight524.91 g/mol
Exact Mass524.05
IUPAC Name4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccc(Cl)cn4)c3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15ClN4O2S.C2HF3O2/c21-15-6-9-20(24-12-15)25-19-3-1-2-18-17(19)10-14(11-23-18)13-4-7-16(8-5-13)28(22,26)27;3-2(4,5)1(6)7/h1-12H,(H,24,25)(H2,22,26,27);(H,6,7)
InChIKeySXINFWHWIVXFOC-UHFFFAOYSA-N
XLogP4.97
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.91
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 117074781) is 4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccc(Cl)cn4)c3c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXINFWHWIVXFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S.C2HF3O2/c21-15-6-9-20(24-12-15)25-19-3-1-2-18-17(19)10-14(11-23-18)13-4-7-16(8-5-13)28(22,26)27;3-2(4,5)1(6)7/h1-12H,(H,24,25)(H2,22,26,27);(H,6,7).
What are the key properties of 4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.91 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-chloro-2-pyridinyl)amino]quinolin-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).