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

C18H20F3N5O5S — CID 4619349

IUPAC1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N5O5S/c1-3-25(4-2)32(30,31)16-11-14(26(28)29)8-9-15(16)23-24-17(27)22-13-7-5-6-12(10-13)18(19,20)21/h5-11,23H,3-4H2,1-2H3,(H2,22,24,27)
InChIKeyXOBSNCOQXZGHCW-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.79
Rot. Bonds8

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

1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4619349) has the molecular formula C18H20F3N5O5S and a molecular weight of 475.45 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4619349
Molecular FormulaC18H20F3N5O5S
Molecular Weight475.45 g/mol
Exact Mass475.11
IUPAC Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N5O5S/c1-3-25(4-2)32(30,31)16-11-14(26(28)29)8-9-15(16)23-24-17(27)22-13-7-5-6-12(10-13)18(19,20)21/h5-11,23H,3-4H2,1-2H3,(H2,22,24,27)
InChIKeyXOBSNCOQXZGHCW-UHFFFAOYSA-N
XLogP3.79
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.79
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-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea (CID 4619349) is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XOBSNCOQXZGHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O5S/c1-3-25(4-2)32(30,31)16-11-14(26(28)29)8-9-15(16)23-24-17(27)22-13-7-5-6-12(10-13)18(19,20)21/h5-11,23H,3-4H2,1-2H3,(H2,22,24,27).
What are the key properties of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 475.45 g/mol, XLogP of 3.79, 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-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4619349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).