1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea

C17H21N3O3S — CID 24818642

IUPAC1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea
SMILESCc1ccc(C)c(NC(=O)NNS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C17H21N3O3S/c1-11-5-6-13(3)16(9-11)18-17(21)19-20-24(22,23)15-8-7-12(2)14(4)10-15/h5-10,20H,1-4H3,(H2,18,19,21)
InChIKeySFHNXJMGHXEABW-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.94
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea

1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea (PubChem CID 24818642) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea
PubChem CID24818642
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea
SMILESCc1ccc(C)c(NC(=O)NNS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C17H21N3O3S/c1-11-5-6-13(3)16(9-11)18-17(21)19-20-24(22,23)15-8-7-12(2)14(4)10-15/h5-10,20H,1-4H3,(H2,18,19,21)
InChIKeySFHNXJMGHXEABW-UHFFFAOYSA-N
XLogP2.94
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea (CID 24818642) is 1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea is Cc1ccc(C)c(NC(=O)NNS(=O)(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea?
The InChIKey is SFHNXJMGHXEABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-5-6-13(3)16(9-11)18-17(21)19-20-24(22,23)15-8-7-12(2)14(4)10-15/h5-10,20H,1-4H3,(H2,18,19,21).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea?
1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea has a molecular weight of 347.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]urea is sourced from PubChem (CID 24818642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).