1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea

C16H20N4O6S2 — CID 162659008

IUPAC1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N4O6S2/c1-26-14-6-2-12(3-7-14)19-16(21)18-10-11-27(22,23)20-13-4-8-15(9-5-13)28(17,24)25/h2-9,20H,10-11H2,1H3,(H2,17,24,25)(H2,18,19,21)
InChIKeyYTKAFKXVZBIBGM-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.91
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea

1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea (PubChem CID 162659008) has the molecular formula C16H20N4O6S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
PubChem CID162659008
Molecular FormulaC16H20N4O6S2
Molecular Weight428.49 g/mol
Exact Mass428.08
IUPAC Name1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N4O6S2/c1-26-14-6-2-12(3-7-14)19-16(21)18-10-11-27(22,23)20-13-4-8-15(9-5-13)28(17,24)25/h2-9,20H,10-11H2,1H3,(H2,17,24,25)(H2,18,19,21)
InChIKeyYTKAFKXVZBIBGM-UHFFFAOYSA-N
XLogP0.91
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea (CID 162659008) is 1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea is COc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The InChIKey is YTKAFKXVZBIBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6S2/c1-26-14-6-2-12(3-7-14)19-16(21)18-10-11-27(22,23)20-13-4-8-15(9-5-13)28(17,24)25/h2-9,20H,10-11H2,1H3,(H2,17,24,25)(H2,18,19,21).
What are the key properties of 1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea has a molecular weight of 428.49 g/mol, XLogP of 0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea is sourced from PubChem (CID 162659008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).