4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid

C16H18N2O5S — CID 108901850

IUPAC4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid
SMILESCOc1ccc(CCNC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H18N2O5S/c1-23-14-6-2-12(3-7-14)10-11-17-16(19)18-13-4-8-15(9-5-13)24(20,21)22/h2-9H,10-11H2,1H3,(H2,17,18,19)(H,20,21,22)
InChIKeyRCSFODFBCSFUIC-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.31
Rot. Bonds6

About 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid

4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid (PubChem CID 108901850) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid
PubChem CID108901850
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid
SMILESCOc1ccc(CCNC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H18N2O5S/c1-23-14-6-2-12(3-7-14)10-11-17-16(19)18-13-4-8-15(9-5-13)24(20,21)22/h2-9H,10-11H2,1H3,(H2,17,18,19)(H,20,21,22)
InChIKeyRCSFODFBCSFUIC-UHFFFAOYSA-N
XLogP2.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 727799
1-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylphenyl)urea
CID 108867012
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896191
1-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 25040507
1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
CID 163876948
1-(4-propan-2-yloxyphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 51116713
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901858
N-[4-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108989678
N-[2-(4-methoxyphenyl)ethyl]-2-(phenylcarbamoylamino)acetamide
CID 42158481
N-[2-[4-(diethylsulfamoyl)phenyl]ethyl]-N'-(4-methoxyphenyl)oxamide
CID 30127290

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid (CID 108901850) is 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid is COc1ccc(CCNC(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid?
The InChIKey is RCSFODFBCSFUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-23-14-6-2-12(3-7-14)10-11-17-16(19)18-13-4-8-15(9-5-13)24(20,21)22/h2-9H,10-11H2,1H3,(H2,17,18,19)(H,20,21,22).
What are the key properties of 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid?
4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid has a molecular weight of 350.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108901850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).