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

C16H20N4O5S2 — CID 155289401

IUPAC1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
SMILESCc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N4O5S2/c1-12-2-4-13(5-3-12)19-16(21)18-10-11-26(22,23)20-14-6-8-15(9-7-14)27(17,24)25/h2-9,20H,10-11H2,1H3,(H2,17,24,25)(H2,18,19,21)
InChIKeyYDAOBULQBPBUCA-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.21
Rot. Bonds7

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

1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea (PubChem CID 155289401) has the molecular formula C16H20N4O5S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
PubChem CID155289401
Molecular FormulaC16H20N4O5S2
Molecular Weight412.49 g/mol
Exact Mass412.09
IUPAC Name1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
SMILESCc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N4O5S2/c1-12-2-4-13(5-3-12)19-16(21)18-10-11-26(22,23)20-14-6-8-15(9-7-14)27(17,24)25/h2-9,20H,10-11H2,1H3,(H2,17,24,25)(H2,18,19,21)
InChIKeyYDAOBULQBPBUCA-UHFFFAOYSA-N
XLogP1.21
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea (CID 155289401) is 1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea is Cc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The InChIKey is YDAOBULQBPBUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S2/c1-12-2-4-13(5-3-12)19-16(21)18-10-11-26(22,23)20-14-6-8-15(9-7-14)27(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-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea has a molecular weight of 412.49 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea is sourced from PubChem (CID 155289401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).