3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid

C15H16N2O5S — CID 108868131

IUPAC3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid
SMILESCOc1ccc(CNC(=O)Nc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H16N2O5S/c1-22-13-7-5-11(6-8-13)10-16-15(18)17-12-3-2-4-14(9-12)23(19,20)21/h2-9H,10H2,1H3,(H2,16,17,18)(H,19,20,21)
InChIKeyZTANGEXKJRSPMW-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.26
Rot. Bonds5

About 3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid

3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid (PubChem CID 108868131) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid
PubChem CID108868131
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid
SMILESCOc1ccc(CNC(=O)Nc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H16N2O5S/c1-22-13-7-5-11(6-8-13)10-16-15(18)17-12-3-2-4-14(9-12)23(19,20)21/h2-9H,10H2,1H3,(H2,16,17,18)(H,19,20,21)
InChIKeyZTANGEXKJRSPMW-UHFFFAOYSA-N
XLogP2.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686
4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139
1-[(4-methoxyphenyl)methyl]-3-(3-sulfamoylphenyl)thiourea
CID 8620377
1-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3785527
1-(3-methoxyphenyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea
CID 55483301
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
2-(4-methoxyphenyl)-N-[3-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 5077969
1-(5-bromonaphthalen-2-yl)-3-[(4-methoxyphenyl)methyl]urea
CID 146022095
1-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 34700461
1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 157293862
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-propylurea
CID 4803273

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid (CID 108868131) is 3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid is COc1ccc(CNC(=O)Nc2cccc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid?
The InChIKey is ZTANGEXKJRSPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-22-13-7-5-11(6-8-13)10-16-15(18)17-12-3-2-4-14(9-12)23(19,20)21/h2-9H,10H2,1H3,(H2,16,17,18)(H,19,20,21).
What are the key properties of 3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid?
3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid has a molecular weight of 336.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108868131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).