1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

C15H17FN6O6S2 — CID 14723388

IUPAC1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2cccc3c2S(=O)(=O)N(CCF)C3)n1
InChIInChI=1S/C15H17FN6O6S2/c1-9-17-13(20-15(18-9)28-2)19-14(23)21-29(24,25)11-5-3-4-10-8-22(7-6-16)30(26,27)12(10)11/h3-5H,6-8H2,1-2H3,(H2,17,18,19,20,21,23)
InChIKeyCMSYHZHUKCGEEW-UHFFFAOYSA-N
MW460.47 g/mol
LogP0.17
Rot. Bonds6

About 1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (PubChem CID 14723388) has the molecular formula C15H17FN6O6S2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
PubChem CID14723388
Molecular FormulaC15H17FN6O6S2
Molecular Weight460.47 g/mol
Exact Mass460.06
IUPAC Name1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2cccc3c2S(=O)(=O)N(CCF)C3)n1
InChIInChI=1S/C15H17FN6O6S2/c1-9-17-13(20-15(18-9)28-2)19-14(23)21-29(24,25)11-5-3-4-10-8-22(7-6-16)30(26,27)12(10)11/h3-5H,6-8H2,1-2H3,(H2,17,18,19,20,21,23)
InChIKeyCMSYHZHUKCGEEW-UHFFFAOYSA-N
XLogP0.17
TPSA160.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (CID 14723388) is 1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cccc3c2S(=O)(=O)N(CCF)C3)n1.
What is the InChIKey of 1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The InChIKey is CMSYHZHUKCGEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O6S2/c1-9-17-13(20-15(18-9)28-2)19-14(23)21-29(24,25)11-5-3-4-10-8-22(7-6-16)30(26,27)12(10)11/h3-5H,6-8H2,1-2H3,(H2,17,18,19,20,21,23).
What are the key properties of 1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea has a molecular weight of 460.47 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 14723388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).