4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid

C17H20N2O5S — CID 108880088

IUPAC4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
SMILESCc1ccc(C)c(OCNC(=O)Nc2ccc(S(=O)(=O)O)cc2)c1C
InChIInChI=1S/C17H20N2O5S/c1-11-4-5-12(2)16(13(11)3)24-10-18-17(20)19-14-6-8-15(9-7-14)25(21,22)23/h4-9H,10H2,1-3H3,(H2,18,19,20)(H,21,22,23)
InChIKeyOPWUUJPRZBQTDZ-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.02
Rot. Bonds5

About 4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid

4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid (PubChem CID 108880088) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
PubChem CID108880088
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
SMILESCc1ccc(C)c(OCNC(=O)Nc2ccc(S(=O)(=O)O)cc2)c1C
InChIInChI=1S/C17H20N2O5S/c1-11-4-5-12(2)16(13(11)3)24-10-18-17(20)19-14-6-8-15(9-7-14)25(21,22)23/h4-9H,10H2,1-3H3,(H2,18,19,20)(H,21,22,23)
InChIKeyOPWUUJPRZBQTDZ-UHFFFAOYSA-N
XLogP3.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108878223
3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108880080
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea
CID 108878284
1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880195
1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880431
4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108899031
4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid
CID 163717383
N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108880304
methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate
CID 108880175
1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880105

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid (CID 108880088) is 4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid is Cc1ccc(C)c(OCNC(=O)Nc2ccc(S(=O)(=O)O)cc2)c1C.
What is the InChIKey of 4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid?
The InChIKey is OPWUUJPRZBQTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-11-4-5-12(2)16(13(11)3)24-10-18-17(20)19-14-6-8-15(9-7-14)25(21,22)23/h4-9H,10H2,1-3H3,(H2,18,19,20)(H,21,22,23).
What are the key properties of 4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid?
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid has a molecular weight of 364.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108880088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).