methyl 3-[(4-aminophenyl)sulfamoyl]benzoate

C14H14N2O4S — CID 21060733

IUPACmethyl 3-[(4-aminophenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2ccc(N)cc2)c1
InChIInChI=1S/C14H14N2O4S/c1-20-14(17)10-3-2-4-13(9-10)21(18,19)16-12-7-5-11(15)6-8-12/h2-9,16H,15H2,1H3
InChIKeyYKTVJIXBPJYXKM-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.86
Rot. Bonds4

About methyl 3-[(4-aminophenyl)sulfamoyl]benzoate

methyl 3-[(4-aminophenyl)sulfamoyl]benzoate (PubChem CID 21060733) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 3-[(4-aminophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminophenyl)sulfamoyl]benzoate
PubChem CID21060733
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namemethyl 3-[(4-aminophenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2ccc(N)cc2)c1
InChIInChI=1S/C14H14N2O4S/c1-20-14(17)10-3-2-4-13(9-10)21(18,19)16-12-7-5-11(15)6-8-12/h2-9,16H,15H2,1H3
InChIKeyYKTVJIXBPJYXKM-UHFFFAOYSA-N
XLogP1.86
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3,5-dimethoxyphenyl)sulfamoyl]benzoate
CID 31700234
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
methyl 3-[(2-iodophenyl)sulfamoyl]benzoate
CID 31699712
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26583412
methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 99966232
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 8644524
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate
CID 171621059
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminophenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(4-aminophenyl)sulfamoyl]benzoate (CID 21060733) is methyl 3-[(4-aminophenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(4-aminophenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(4-aminophenyl)sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2ccc(N)cc2)c1.
What is the InChIKey of methyl 3-[(4-aminophenyl)sulfamoyl]benzoate?
The InChIKey is YKTVJIXBPJYXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-20-14(17)10-3-2-4-13(9-10)21(18,19)16-12-7-5-11(15)6-8-12/h2-9,16H,15H2,1H3.
What are the key properties of methyl 3-[(4-aminophenyl)sulfamoyl]benzoate?
methyl 3-[(4-aminophenyl)sulfamoyl]benzoate has a molecular weight of 306.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 21060733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).