N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide

C18H14N8O2S2 — CID 86266994

IUPACN-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3nsnc23)cn1
InChIInChI=1S/C18H14N8O2S2/c1-26-10-11(9-19-26)30(27,28)25-18-17(20-12-5-2-3-6-13(12)21-18)22-14-7-4-8-15-16(14)24-29-23-15/h2-10H,1H3,(H,20,22)(H,21,25)
InChIKeyWDLHMKXWDQEZKY-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.91
Rot. Bonds5

About N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 86266994) has the molecular formula C18H14N8O2S2 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID86266994
Molecular FormulaC18H14N8O2S2
Molecular Weight438.50 g/mol
Exact Mass438.07
IUPAC NameN-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3nsnc23)cn1
InChIInChI=1S/C18H14N8O2S2/c1-26-10-11(9-19-26)30(27,28)25-18-17(20-12-5-2-3-6-13(12)21-18)22-14-7-4-8-15-16(14)24-29-23-15/h2-10H,1H3,(H,20,22)(H,21,25)
InChIKeyWDLHMKXWDQEZKY-UHFFFAOYSA-N
XLogP2.91
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 86266994) is N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3nsnc23)cn1.
What is the InChIKey of N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is WDLHMKXWDQEZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O2S2/c1-26-10-11(9-19-26)30(27,28)25-18-17(20-12-5-2-3-6-13(12)21-18)22-14-7-4-8-15-16(14)24-29-23-15/h2-10H,1H3,(H,20,22)(H,21,25).
What are the key properties of N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 438.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,1,3-benzothiadiazol-4-ylamino)quinoxalin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 86266994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).