N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide

C25H18F3N5O2S — CID 73346374

IUPACN-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1ccnn1-c1ccccc1)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C25H18F3N5O2S/c26-25(27,28)17-6-11-21-22(12-14-29-23(21)16-17)31-18-7-9-20(10-8-18)36(34,35)32-24-13-15-30-33(24)19-4-2-1-3-5-19/h1-16,32H,(H,29,31)
InChIKeyGRXZJHUQKQOXSO-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.98
Rot. Bonds6

About N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide

N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide (PubChem CID 73346374) has the molecular formula C25H18F3N5O2S and a molecular weight of 509.51 g/mol. Its IUPAC name is N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide
PubChem CID73346374
Molecular FormulaC25H18F3N5O2S
Molecular Weight509.51 g/mol
Exact Mass509.11
IUPAC NameN-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1ccnn1-c1ccccc1)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C25H18F3N5O2S/c26-25(27,28)17-6-11-21-22(12-14-29-23(21)16-17)31-18-7-9-20(10-8-18)36(34,35)32-24-13-15-30-33(24)19-4-2-1-3-5-19/h1-16,32H,(H,29,31)
InChIKeyGRXZJHUQKQOXSO-UHFFFAOYSA-N
XLogP5.98
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide (CID 73346374) is N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide is O=S(=O)(Nc1ccnn1-c1ccccc1)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide?
The InChIKey is GRXZJHUQKQOXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2S/c26-25(27,28)17-6-11-21-22(12-14-29-23(21)16-17)31-18-7-9-20(10-8-18)36(34,35)32-24-13-15-30-33(24)19-4-2-1-3-5-19/h1-16,32H,(H,29,31).
What are the key properties of N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide?
N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide has a molecular weight of 509.51 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 73346374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).