1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea

C20H20FN5O3S — CID 27165441

IUPAC1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NNC(=O)Nc2ccc(F)cc2)nc1
InChIInChI=1S/C20H20FN5O3S/c1-2-26(17-6-4-3-5-7-17)30(28,29)18-12-13-19(22-14-18)24-25-20(27)23-16-10-8-15(21)9-11-16/h3-14H,2H2,1H3,(H,22,24)(H2,23,25,27)
InChIKeyPUYUNDFLZBZJHR-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.58
Rot. Bonds7

About 1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea

1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea (PubChem CID 27165441) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea
PubChem CID27165441
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC Name1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NNC(=O)Nc2ccc(F)cc2)nc1
InChIInChI=1S/C20H20FN5O3S/c1-2-26(17-6-4-3-5-7-17)30(28,29)18-12-13-19(22-14-18)24-25-20(27)23-16-10-8-15(21)9-11-16/h3-14H,2H2,1H3,(H,22,24)(H2,23,25,27)
InChIKeyPUYUNDFLZBZJHR-UHFFFAOYSA-N
XLogP3.58
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea (CID 27165441) is 1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea is CCN(c1ccccc1)S(=O)(=O)c1ccc(NNC(=O)Nc2ccc(F)cc2)nc1.
What is the InChIKey of 1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea?
The InChIKey is PUYUNDFLZBZJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c1-2-26(17-6-4-3-5-7-17)30(28,29)18-12-13-19(22-14-18)24-25-20(27)23-16-10-8-15(21)9-11-16/h3-14H,2H2,1H3,(H,22,24)(H2,23,25,27).
What are the key properties of 1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea?
1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea has a molecular weight of 429.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[ethyl(phenyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 27165441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).