4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide

C21H14ClF3N4O2S — CID 1389033

IUPAC4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClF3N4O2S/c22-14-7-11-16(12-8-14)32(30,31)29-20-19(27-17-3-1-2-4-18(17)28-20)26-15-9-5-13(6-10-15)21(23,24)25/h1-12H,(H,26,27)(H,28,29)
InChIKeyBRVLUYYTRQJHFJ-UHFFFAOYSA-N
MW478.88 g/mol
LogP5.85
Rot. Bonds5

About 4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide

4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 1389033) has the molecular formula C21H14ClF3N4O2S and a molecular weight of 478.88 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
PubChem CID1389033
Molecular FormulaC21H14ClF3N4O2S
Molecular Weight478.88 g/mol
Exact Mass478.05
IUPAC Name4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClF3N4O2S/c22-14-7-11-16(12-8-14)32(30,31)29-20-19(27-17-3-1-2-4-18(17)28-20)26-15-9-5-13(6-10-15)21(23,24)25/h1-12H,(H,26,27)(H,28,29)
InChIKeyBRVLUYYTRQJHFJ-UHFFFAOYSA-N
XLogP5.85
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.88
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
4-chloro-N-[3-(naphthalen-2-ylamino)quinoxalin-2-yl]benzenesulfonamide
CID 1050498
4-chloro-N-[3-(3-hydroxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1024035
N-[3-[4-(hydroxyamino)anilino]quinoxalin-2-yl]benzenesulfonamide
CID 136598761
N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3699494
N-[3-(3-chloroanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2309498
4-[[3-[(4-aminophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
CID 143628844
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-4-(hydroxyamino)benzenesulfonamide
CID 89234618
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
4-chloro-N-[3-[(9-ethylcarbazol-3-yl)amino]quinoxalin-2-yl]benzenesulfonamide
CID 2377808
4-bromo-N-[3-(4-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2837515
4-chloro-N-[3-(2,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25040610

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide (CID 1389033) is 4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is BRVLUYYTRQJHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2S/c22-14-7-11-16(12-8-14)32(30,31)29-20-19(27-17-3-1-2-4-18(17)28-20)26-15-9-5-13(6-10-15)21(23,24)25/h1-12H,(H,26,27)(H,28,29).
What are the key properties of 4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide?
4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 478.88 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 1389033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).