1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea

C14H13FN4O6S — CID 134828602

IUPAC1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea
SMILESCc1cc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)ccc1F
InChIInChI=1S/C14H13FN4O6S/c1-7-4-8(2-3-10(7)15)17-14(21)18-11-5-9(26(16,24)25)6-12(13(11)20)19(22)23/h2-6,20H,1H3,(H2,16,24,25)(H2,17,18,21)
InChIKeyNCXBXYIRLDJNEP-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.04
Rot. Bonds4

About 1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea

1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea (PubChem CID 134828602) has the molecular formula C14H13FN4O6S and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea
PubChem CID134828602
Molecular FormulaC14H13FN4O6S
Molecular Weight384.35 g/mol
Exact Mass384.05
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea
SMILESCc1cc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)ccc1F
InChIInChI=1S/C14H13FN4O6S/c1-7-4-8(2-3-10(7)15)17-14(21)18-11-5-9(26(16,24)25)6-12(13(11)20)19(22)23/h2-6,20H,1H3,(H2,16,24,25)(H2,17,18,21)
InChIKeyNCXBXYIRLDJNEP-UHFFFAOYSA-N
XLogP2.04
TPSA164.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea (CID 134828602) is 1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea is Cc1cc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea?
The InChIKey is NCXBXYIRLDJNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O6S/c1-7-4-8(2-3-10(7)15)17-14(21)18-11-5-9(26(16,24)25)6-12(13(11)20)19(22)23/h2-6,20H,1H3,(H2,16,24,25)(H2,17,18,21).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea?
1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea has a molecular weight of 384.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-3-nitro-5-sulfamoylphenyl)urea is sourced from PubChem (CID 134828602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).