1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea

C17H21N3O4S — CID 50942416

IUPAC1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea
SMILESCCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21N3O4S/c1-2-3-12-24-15-8-4-13(5-9-15)19-17(21)20-14-6-10-16(11-7-14)25(18,22)23/h4-11H,2-3,12H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyBTFPBKCBDXRECY-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.16
Rot. Bonds7

About 1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea

1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea (PubChem CID 50942416) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea
PubChem CID50942416
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea
SMILESCCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21N3O4S/c1-2-3-12-24-15-8-4-13(5-9-15)19-17(21)20-14-6-10-16(11-7-14)25(18,22)23/h4-11H,2-3,12H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyBTFPBKCBDXRECY-UHFFFAOYSA-N
XLogP3.16
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea (CID 50942416) is 1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea is CCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea?
The InChIKey is BTFPBKCBDXRECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-2-3-12-24-15-8-4-13(5-9-15)19-17(21)20-14-6-10-16(11-7-14)25(18,22)23/h4-11H,2-3,12H2,1H3,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea?
1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea has a molecular weight of 363.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 50942416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).