1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea

C15H15ClFN5O6S2 — CID 14723214

IUPAC1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea
SMILESCOc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2cccc3c2S(=O)(=O)N(CCF)C3)n1
InChIInChI=1S/C15H15ClFN5O6S2/c1-28-12-7-11(16)18-14(19-12)20-15(23)21-29(24,25)10-4-2-3-9-8-22(6-5-17)30(26,27)13(9)10/h2-4,7H,5-6,8H2,1H3,(H2,18,19,20,21,23)
InChIKeyODBTVZGJDYWDJJ-UHFFFAOYSA-N
MW479.90 g/mol
LogP1.12
Rot. Bonds6

About 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea

1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea (PubChem CID 14723214) has the molecular formula C15H15ClFN5O6S2 and a molecular weight of 479.90 g/mol. Its IUPAC name is 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea
PubChem CID14723214
Molecular FormulaC15H15ClFN5O6S2
Molecular Weight479.90 g/mol
Exact Mass479.01
IUPAC Name1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea
SMILESCOc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2cccc3c2S(=O)(=O)N(CCF)C3)n1
InChIInChI=1S/C15H15ClFN5O6S2/c1-28-12-7-11(16)18-14(19-12)20-15(23)21-29(24,25)10-4-2-3-9-8-22(6-5-17)30(26,27)13(9)10/h2-4,7H,5-6,8H2,1H3,(H2,18,19,20,21,23)
InChIKeyODBTVZGJDYWDJJ-UHFFFAOYSA-N
XLogP1.12
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea with MolForge

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Launch Full Analysis

Related Compounds

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
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea
CID 18965830
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
CID 54536768
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea
CID 70368414
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
CID 19377403
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea
CID 23318522
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea?
The IUPAC name of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea (CID 14723214) is 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea.
What is the SMILES notation for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea?
The canonical SMILES for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea is COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2cccc3c2S(=O)(=O)N(CCF)C3)n1.
What is the InChIKey of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea?
The InChIKey is ODBTVZGJDYWDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O6S2/c1-28-12-7-11(16)18-14(19-12)20-15(23)21-29(24,25)10-4-2-3-9-8-22(6-5-17)30(26,27)13(9)10/h2-4,7H,5-6,8H2,1H3,(H2,18,19,20,21,23).
What are the key properties of 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea?
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea has a molecular weight of 479.90 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea is sourced from PubChem (CID 14723214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).