N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide

C21H15FN6O3S2 — CID 154993832

IUPACN-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2nsnc2c1)c1ccc(CO)c(F)c1
InChIInChI=1S/C21H15FN6O3S2/c22-15-10-14(7-5-12(15)11-29)33(30,31)28-21-20(24-16-3-1-2-4-17(16)25-21)23-13-6-8-18-19(9-13)27-32-26-18/h1-10,29H,11H2,(H,23,24)(H,25,28)
InChIKeyHULWPPNOPLGEOX-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.81
Rot. Bonds6

About N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide

N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide (PubChem CID 154993832) has the molecular formula C21H15FN6O3S2 and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide
PubChem CID154993832
Molecular FormulaC21H15FN6O3S2
Molecular Weight482.52 g/mol
Exact Mass482.06
IUPAC NameN-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2nsnc2c1)c1ccc(CO)c(F)c1
InChIInChI=1S/C21H15FN6O3S2/c22-15-10-14(7-5-12(15)11-29)33(30,31)28-21-20(24-16-3-1-2-4-17(16)25-21)23-13-6-8-18-19(9-13)27-32-26-18/h1-10,29H,11H2,(H,23,24)(H,25,28)
InChIKeyHULWPPNOPLGEOX-UHFFFAOYSA-N
XLogP3.81
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1399157
4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide
CID 58373548
4-chloro-N-[3-(naphthalen-2-ylamino)quinoxalin-2-yl]benzenesulfonamide
CID 1050498
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-4-(hydroxyamino)benzenesulfonamide
CID 89234618
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-anilinoquinoxalin-2-yl)-3-(hydroxyamino)benzenesulfonamide
CID 89234569
4-chloro-N-[3-[4-(trifluoromethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
CID 1389033
N-[3-(4-ethylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1398671
N-[3-(4-ethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
CID 1398916
4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
4-chloro-N-[3-[(9-ethylcarbazol-3-yl)amino]quinoxalin-2-yl]benzenesulfonamide
CID 2377808

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide?
The IUPAC name of N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide (CID 154993832) is N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide is O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2nsnc2c1)c1ccc(CO)c(F)c1.
What is the InChIKey of N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide?
The InChIKey is HULWPPNOPLGEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O3S2/c22-15-10-14(7-5-12(15)11-29)33(30,31)28-21-20(24-16-3-1-2-4-17(16)25-21)23-13-6-8-18-19(9-13)27-32-26-18/h1-10,29H,11H2,(H,23,24)(H,25,28).
What are the key properties of N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide?
N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide has a molecular weight of 482.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-3-fluoro-4-(hydroxymethyl)benzenesulfonamide is sourced from PubChem (CID 154993832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).