1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea

C15H16N4O6S2 — CID 11258440

IUPAC1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C15H16N4O6S2/c1-10-2-6-13(7-3-10)27(24,25)19-15(21)18-17-14(20)11-4-8-12(9-5-11)26(16,22)23/h2-9H,1H3,(H,17,20)(H2,16,22,23)(H2,18,19,21)
InChIKeyLMEHBRGQNPRHBJ-UHFFFAOYSA-N
MW412.45 g/mol
LogP-0.02
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea

1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea (PubChem CID 11258440) has the molecular formula C15H16N4O6S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea
PubChem CID11258440
Molecular FormulaC15H16N4O6S2
Molecular Weight412.45 g/mol
Exact Mass412.05
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C15H16N4O6S2/c1-10-2-6-13(7-3-10)27(24,25)19-15(21)18-17-14(20)11-4-8-12(9-5-11)26(16,22)23/h2-9H,1H3,(H,17,20)(H2,16,22,23)(H2,18,19,21)
InChIKeyLMEHBRGQNPRHBJ-UHFFFAOYSA-N
XLogP-0.02
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea (CID 11258440) is 1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea is Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea?
The InChIKey is LMEHBRGQNPRHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S2/c1-10-2-6-13(7-3-10)27(24,25)19-15(21)18-17-14(20)11-4-8-12(9-5-11)26(16,22)23/h2-9H,1H3,(H,17,20)(H2,16,22,23)(H2,18,19,21).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea?
1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea has a molecular weight of 412.45 g/mol, XLogP of -0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[(4-sulfamoylbenzoyl)amino]urea is sourced from PubChem (CID 11258440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).