1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea

C17H21N5O5S — CID 3527591

IUPAC1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccccc1
InChIInChI=1S/C17H21N5O5S/c1-3-21(4-2)28(26,27)16-12-14(22(24)25)10-11-15(16)19-20-17(23)18-13-8-6-5-7-9-13/h5-12,19H,3-4H2,1-2H3,(H2,18,20,23)
InChIKeyIMJAFJLGXSTKEU-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.77
Rot. Bonds8

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

1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea (PubChem CID 3527591) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea
PubChem CID3527591
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccccc1
InChIInChI=1S/C17H21N5O5S/c1-3-21(4-2)28(26,27)16-12-14(22(24)25)10-11-15(16)19-20-17(23)18-13-8-6-5-7-9-13/h5-12,19H,3-4H2,1-2H3,(H2,18,20,23)
InChIKeyIMJAFJLGXSTKEU-UHFFFAOYSA-N
XLogP2.77
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.77
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-phenylurea?
The IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea (CID 3527591) is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea?
The canonical SMILES for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea?
The InChIKey is IMJAFJLGXSTKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-3-21(4-2)28(26,27)16-12-14(22(24)25)10-11-15(16)19-20-17(23)18-13-8-6-5-7-9-13/h5-12,19H,3-4H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea?
1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-phenylurea has a molecular weight of 407.45 g/mol, XLogP of 2.77, 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-phenylurea is sourced from PubChem (CID 3527591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).