methyl 4-amino-3-(benzenesulfonyl)benzoate

C14H13NO4S — CID 11066234

IUPACmethyl 4-amino-3-(benzenesulfonyl)benzoate
SMILESCOC(=O)c1ccc(N)c(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H13NO4S/c1-19-14(16)10-7-8-12(15)13(9-10)20(17,18)11-5-3-2-4-6-11/h2-9H,15H2,1H3
InChIKeyXIIKFERPURBMHW-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.89
Rot. Bonds3

About methyl 4-amino-3-(benzenesulfonyl)benzoate

methyl 4-amino-3-(benzenesulfonyl)benzoate (PubChem CID 11066234) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 4-amino-3-(benzenesulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(benzenesulfonyl)benzoate
PubChem CID11066234
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl 4-amino-3-(benzenesulfonyl)benzoate
SMILESCOC(=O)c1ccc(N)c(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H13NO4S/c1-19-14(16)10-7-8-12(15)13(9-10)20(17,18)11-5-3-2-4-6-11/h2-9H,15H2,1H3
InChIKeyXIIKFERPURBMHW-UHFFFAOYSA-N
XLogP1.89
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate
CID 163722495
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 4-(benzenesulfonyl)-3-(thiophene-2-carbonylamino)benzoate
CID 1482745
methyl 4-[(2-aminophenyl)sulfonylamino]benzoate
CID 28590095
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-(phenoxymethyl)benzoate
CID 13399995
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate
CID 68677983
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
CID 65488129
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(benzenesulfonyl)benzoate?
The IUPAC name of methyl 4-amino-3-(benzenesulfonyl)benzoate (CID 11066234) is methyl 4-amino-3-(benzenesulfonyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(benzenesulfonyl)benzoate?
The canonical SMILES for methyl 4-amino-3-(benzenesulfonyl)benzoate is COC(=O)c1ccc(N)c(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of methyl 4-amino-3-(benzenesulfonyl)benzoate?
The InChIKey is XIIKFERPURBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-14(16)10-7-8-12(15)13(9-10)20(17,18)11-5-3-2-4-6-11/h2-9H,15H2,1H3.
What are the key properties of methyl 4-amino-3-(benzenesulfonyl)benzoate?
methyl 4-amino-3-(benzenesulfonyl)benzoate has a molecular weight of 291.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(benzenesulfonyl)benzoate is sourced from PubChem (CID 11066234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).