1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea

C16H19N3O4S — CID 108878284

IUPAC1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea
SMILESCc1cccc(OCNC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C16H19N3O4S/c1-11-4-3-5-15(12(11)2)23-10-18-16(20)19-13-6-8-14(9-7-13)24(17,21)22/h3-9H,10H2,1-2H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyXWLWLFWSQKDZQF-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.11
Rot. Bonds5

About 1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea

1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 108878284) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea
PubChem CID108878284
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea
SMILESCc1cccc(OCNC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C16H19N3O4S/c1-11-4-3-5-15(12(11)2)23-10-18-16(20)19-13-6-8-14(9-7-13)24(17,21)22/h3-9H,10H2,1-2H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyXWLWLFWSQKDZQF-UHFFFAOYSA-N
XLogP2.11
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108878223
1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878230
1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea
CID 108878287
1-(2-methoxyethoxymethyl)-3-(4-sulfamoylphenyl)urea
CID 108894310
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
1-[(2,3-dimethylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108878288
2,3-dimethyl-N-(4-sulfamoylphenyl)benzamide
CID 2814172
1-[(2,3-dimethylphenoxy)methyl]-3-(2-ethylphenyl)urea
CID 108878458
1-(2,6-dimethoxyphenyl)-3-(4-sulfamoylphenyl)urea
CID 108867832
1-[(2,3-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108878565
1-[(3-methylphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898098
2-(2,3-dimethylphenoxy)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18164294

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea (CID 108878284) is 1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea is Cc1cccc(OCNC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is XWLWLFWSQKDZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11-4-3-5-15(12(11)2)23-10-18-16(20)19-13-6-8-14(9-7-13)24(17,21)22/h3-9H,10H2,1-2H3,(H2,17,21,22)(H2,18,19,20).
What are the key properties of 1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea?
1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 349.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 108878284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).