1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea

C17H19ClFN3O3S — CID 42928226

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea
SMILESCC(NC(=O)N(C)Cc1c(F)cccc1Cl)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19ClFN3O3S/c1-11(12-6-8-13(9-7-12)26(20,24)25)21-17(23)22(2)10-14-15(18)4-3-5-16(14)19/h3-9,11H,10H2,1-2H3,(H,21,23)(H2,20,24,25)
InChIKeyDMIKKCXAZYIYSJ-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.03
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea

1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea (PubChem CID 42928226) has the molecular formula C17H19ClFN3O3S and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea
PubChem CID42928226
Molecular FormulaC17H19ClFN3O3S
Molecular Weight399.88 g/mol
Exact Mass399.08
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea
SMILESCC(NC(=O)N(C)Cc1c(F)cccc1Cl)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19ClFN3O3S/c1-11(12-6-8-13(9-7-12)26(20,24)25)21-17(23)22(2)10-14-15(18)4-3-5-16(14)19/h3-9,11H,10H2,1-2H3,(H,21,23)(H2,20,24,25)
InChIKeyDMIKKCXAZYIYSJ-UHFFFAOYSA-N
XLogP3.03
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.03
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-[1-(4-sulfamoylphenyl)ethyl]urea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea (CID 42928226) is 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea is CC(NC(=O)N(C)Cc1c(F)cccc1Cl)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea?
The InChIKey is DMIKKCXAZYIYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3S/c1-11(12-6-8-13(9-7-12)26(20,24)25)21-17(23)22(2)10-14-15(18)4-3-5-16(14)19/h3-9,11H,10H2,1-2H3,(H,21,23)(H2,20,24,25).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea?
1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-[1-(4-sulfamoylphenyl)ethyl]urea has a molecular weight of 399.88 g/mol, XLogP of 3.03, 5 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-[1-(4-sulfamoylphenyl)ethyl]urea is sourced from PubChem (CID 42928226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).