1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

C14H15ClFN5O4S — CID 19912242

IUPAC1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2c(Cl)cccc2C(C)F)n1
InChIInChI=1S/C14H15ClFN5O4S/c1-7(16)9-5-4-6-10(15)11(9)26(23,24)21-13(22)19-12-17-8(2)18-14(20-12)25-3/h4-7H,1-3H3,(H2,17,18,19,20,21,22)
InChIKeyRICFOJZEZOVELD-UHFFFAOYSA-N
MW403.82 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (PubChem CID 19912242) has the molecular formula C14H15ClFN5O4S and a molecular weight of 403.82 g/mol. Its IUPAC name is 1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
PubChem CID19912242
Molecular FormulaC14H15ClFN5O4S
Molecular Weight403.82 g/mol
Exact Mass403.05
IUPAC Name1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2c(Cl)cccc2C(C)F)n1
InChIInChI=1S/C14H15ClFN5O4S/c1-7(16)9-5-4-6-10(15)11(9)26(23,24)21-13(22)19-12-17-8(2)18-14(20-12)25-3/h4-7H,1-3H3,(H2,17,18,19,20,21,22)
InChIKeyRICFOJZEZOVELD-UHFFFAOYSA-N
XLogP2.38
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (CID 19912242) is 1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is COc1nc(C)nc(NC(=O)NS(=O)(=O)c2c(Cl)cccc2C(C)F)n1.
What is the InChIKey of 1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The InChIKey is RICFOJZEZOVELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN5O4S/c1-7(16)9-5-4-6-10(15)11(9)26(23,24)21-13(22)19-12-17-8(2)18-14(20-12)25-3/h4-7H,1-3H3,(H2,17,18,19,20,21,22).
What are the key properties of 1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea has a molecular weight of 403.82 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 19912242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).