1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea

C17H20FN5O5S — CID 5177955

IUPAC1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H20FN5O5S/c1-3-22(4-2)29(27,28)16-11-14(23(25)26)9-10-15(16)20-21-17(24)19-13-7-5-12(18)6-8-13/h5-11,20H,3-4H2,1-2H3,(H2,19,21,24)
InChIKeyYWFRZQVGZLTZHX-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.91
Rot. Bonds8

About 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea

1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea (PubChem CID 5177955) has the molecular formula C17H20FN5O5S and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea
PubChem CID5177955
Molecular FormulaC17H20FN5O5S
Molecular Weight425.44 g/mol
Exact Mass425.12
IUPAC Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H20FN5O5S/c1-3-22(4-2)29(27,28)16-11-14(23(25)26)9-10-15(16)20-21-17(24)19-13-7-5-12(18)6-8-13/h5-11,20H,3-4H2,1-2H3,(H2,19,21,24)
InChIKeyYWFRZQVGZLTZHX-UHFFFAOYSA-N
XLogP2.91
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea (CID 5177955) is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea?
The InChIKey is YWFRZQVGZLTZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O5S/c1-3-22(4-2)29(27,28)16-11-14(23(25)26)9-10-15(16)20-21-17(24)19-13-7-5-12(18)6-8-13/h5-11,20H,3-4H2,1-2H3,(H2,19,21,24).
What are the key properties of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea?
1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea has a molecular weight of 425.44 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 5177955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).