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

C16H18N2O5S — CID 108878223

IUPAC4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
SMILESCc1cccc(OCNC(=O)Nc2ccc(S(=O)(=O)O)cc2)c1C
InChIInChI=1S/C16H18N2O5S/c1-11-4-3-5-15(12(11)2)23-10-17-16(19)18-13-6-8-14(9-7-13)24(20,21)22/h3-9H,10H2,1-2H3,(H2,17,18,19)(H,20,21,22)
InChIKeyHJQZLRSQRBLVNR-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.71
Rot. Bonds5

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

4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid (PubChem CID 108878223) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
PubChem CID108878223
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
SMILESCc1cccc(OCNC(=O)Nc2ccc(S(=O)(=O)O)cc2)c1C
InChIInChI=1S/C16H18N2O5S/c1-11-4-3-5-15(12(11)2)23-10-17-16(19)18-13-6-8-14(9-7-13)24(20,21)22/h3-9H,10H2,1-2H3,(H2,17,18,19)(H,20,21,22)
InChIKeyHJQZLRSQRBLVNR-UHFFFAOYSA-N
XLogP2.71
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.71
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

1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea
CID 108878284
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
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-[(2,3-dimethylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108878288
1-[(2,3-dimethylphenoxy)methyl]-3-(2-ethylphenyl)urea
CID 108878458
1-[(2,3-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108878565
2-(2,3-dimethylphenoxy)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18164294
1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 108878533
4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108899031
N-[4-[(2-methoxyphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108892060
1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878398

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid (CID 108878223) is 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid is Cc1cccc(OCNC(=O)Nc2ccc(S(=O)(=O)O)cc2)c1C.
What is the InChIKey of 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid?
The InChIKey is HJQZLRSQRBLVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-11-4-3-5-15(12(11)2)23-10-17-16(19)18-13-6-8-14(9-7-13)24(20,21)22/h3-9H,10H2,1-2H3,(H2,17,18,19)(H,20,21,22).
What are the key properties of 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid?
4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid has a molecular weight of 350.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108878223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).