1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea

C14H10F5N3O3S — CID 11269442

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea
SMILESNS(=O)(=O)c1ccc(CNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H10F5N3O3S/c15-8-9(16)11(18)13(12(19)10(8)17)22-14(23)21-5-6-1-3-7(4-2-6)26(20,24)25/h1-4H,5H2,(H2,20,24,25)(H2,21,22,23)
InChIKeyJVGQJMMFSMFJTR-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.35
Rot. Bonds4

About 1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea

1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea (PubChem CID 11269442) has the molecular formula C14H10F5N3O3S and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea
PubChem CID11269442
Molecular FormulaC14H10F5N3O3S
Molecular Weight395.31 g/mol
Exact Mass395.04
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea
SMILESNS(=O)(=O)c1ccc(CNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H10F5N3O3S/c15-8-9(16)11(18)13(12(19)10(8)17)22-14(23)21-5-6-1-3-7(4-2-6)26(20,24)25/h1-4H,5H2,(H2,20,24,25)(H2,21,22,23)
InChIKeyJVGQJMMFSMFJTR-UHFFFAOYSA-N
XLogP2.35
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
2,3,4-trifluoro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 17248737
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-sulfamoylphenyl)acetamide
CID 18276908
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
4-fluoro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 759573
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 108908056
1-[(3-fluorophenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898468
1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24650999
1-(4-pyrrol-1-ylphenyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 108886735
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 939163

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea (CID 11269442) is 1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea is NS(=O)(=O)c1ccc(CNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea?
The InChIKey is JVGQJMMFSMFJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3O3S/c15-8-9(16)11(18)13(12(19)10(8)17)22-14(23)21-5-6-1-3-7(4-2-6)26(20,24)25/h1-4H,5H2,(H2,20,24,25)(H2,21,22,23).
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea?
1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea has a molecular weight of 395.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea is sourced from PubChem (CID 11269442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).