methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate

C14H13ClN2O4S — CID 154097615

IUPACmethyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccccc2)c(Cl)cc1N
InChIInChI=1S/C14H13ClN2O4S/c1-21-14(18)10-7-13(11(15)8-12(10)16)22(19,20)17-9-5-3-2-4-6-9/h2-8,17H,16H2,1H3
InChIKeyAYHVYTXUGHRVMA-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.51
Rot. Bonds4

About methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate

methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate (PubChem CID 154097615) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate
PubChem CID154097615
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Namemethyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccccc2)c(Cl)cc1N
InChIInChI=1S/C14H13ClN2O4S/c1-21-14(18)10-7-13(11(15)8-12(10)16)22(19,20)17-9-5-3-2-4-6-9/h2-8,17H,16H2,1H3
InChIKeyAYHVYTXUGHRVMA-UHFFFAOYSA-N
XLogP2.51
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
2,4-dichloro-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 992252
methyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 40715475
acetic acid;2,4-dichloro-5-[(4-chlorophenyl)sulfamoyl]-N-phenylbenzamide
CID 90484937
methyl 4-[(2-aminophenyl)sulfonylamino]benzoate
CID 28590095
methyl 2-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 8523413
2-[4-chloro-2-methyl-5-(phenylsulfamoyl)phenoxy]acetamide
CID 992279
methyl 2-(phenylsulfamoyl)pyridine-3-carboxylate
CID 67044506
methyl 2-chloro-5-[(2-chloro-4-methylphenyl)sulfonylamino]benzoate
CID 51113035
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate?
The IUPAC name of methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate (CID 154097615) is methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccccc2)c(Cl)cc1N.
What is the InChIKey of methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate?
The InChIKey is AYHVYTXUGHRVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-21-14(18)10-7-13(11(15)8-12(10)16)22(19,20)17-9-5-3-2-4-6-9/h2-8,17H,16H2,1H3.
What are the key properties of methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate?
methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate has a molecular weight of 340.79 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate is sourced from PubChem (CID 154097615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).