1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea

C18H21ClFN3O3S — CID 52538883

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)N(C)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H21ClFN3O3S/c1-21-27(25,26)12-14-8-6-13(7-9-14)10-22-18(24)23(2)11-15-16(19)4-3-5-17(15)20/h3-9,21H,10-12H2,1-2H3,(H,22,24)
InChIKeyYMPQCOHQWBDWIH-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.87
Rot. Bonds7

About 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea

1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea (PubChem CID 52538883) has the molecular formula C18H21ClFN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea
PubChem CID52538883
Molecular FormulaC18H21ClFN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.10
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)N(C)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H21ClFN3O3S/c1-21-27(25,26)12-14-8-6-13(7-9-14)10-22-18(24)23(2)11-15-16(19)4-3-5-17(15)20/h3-9,21H,10-12H2,1-2H3,(H,22,24)
InChIKeyYMPQCOHQWBDWIH-UHFFFAOYSA-N
XLogP2.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea (CID 52538883) is 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea is CNS(=O)(=O)Cc1ccc(CNC(=O)N(C)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea?
The InChIKey is YMPQCOHQWBDWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3S/c1-21-27(25,26)12-14-8-6-13(7-9-14)10-22-18(24)23(2)11-15-16(19)4-3-5-17(15)20/h3-9,21H,10-12H2,1-2H3,(H,22,24).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea?
1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea has a molecular weight of 413.90 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 52538883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).