1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea

C17H22N4O5S2 — CID 155289402

IUPAC1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
SMILESCc1cc(C)cc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C17H22N4O5S2/c1-12-9-13(2)11-15(10-12)20-17(22)19-7-8-27(23,24)21-14-3-5-16(6-4-14)28(18,25)26/h3-6,9-11,21H,7-8H2,1-2H3,(H2,18,25,26)(H2,19,20,22)
InChIKeyBZBHIVDNNVDCQT-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.51
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea

1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea (PubChem CID 155289402) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
PubChem CID155289402
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
SMILESCc1cc(C)cc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C17H22N4O5S2/c1-12-9-13(2)11-15(10-12)20-17(22)19-7-8-27(23,24)21-14-3-5-16(6-4-14)28(18,25)26/h3-6,9-11,21H,7-8H2,1-2H3,(H2,18,25,26)(H2,19,20,22)
InChIKeyBZBHIVDNNVDCQT-UHFFFAOYSA-N
XLogP1.51
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea (CID 155289402) is 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea is Cc1cc(C)cc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The InChIKey is BZBHIVDNNVDCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-12-9-13(2)11-15(10-12)20-17(22)19-7-8-27(23,24)21-14-3-5-16(6-4-14)28(18,25)26/h3-6,9-11,21H,7-8H2,1-2H3,(H2,18,25,26)(H2,19,20,22).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea has a molecular weight of 426.52 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea is sourced from PubChem (CID 155289402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).