2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid

C16H15N3O5S — CID 90783130

IUPAC2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid
SMILESCN1C(=O)N(Cc2ccc(N)cc2)S(=O)(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C16H15N3O5S/c1-18-13-7-4-11(15(20)21)8-14(13)25(23,24)19(16(18)22)9-10-2-5-12(17)6-3-10/h2-8H,9,17H2,1H3,(H,20,21)
InChIKeyKWIAFFDRQHFQKH-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.73
Rot. Bonds3

About 2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid

2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid (PubChem CID 90783130) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid
PubChem CID90783130
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid
SMILESCN1C(=O)N(Cc2ccc(N)cc2)S(=O)(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C16H15N3O5S/c1-18-13-7-4-11(15(20)21)8-14(13)25(23,24)19(16(18)22)9-10-2-5-12(17)6-3-10/h2-8H,9,17H2,1H3,(H,20,21)
InChIKeyKWIAFFDRQHFQKH-UHFFFAOYSA-N
XLogP1.73
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.73
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

4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid
CID 91206594
2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 10185155
tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate
CID 10209914
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one
CID 19872525
1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
CID 115578177
1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid
CID 43552521
2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 62641279
2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507449
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,1,3-trioxo-1lambda6,2,4-benzothiadiazine-7-carboxamide
CID 10144202
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
The IUPAC name of 2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid (CID 90783130) is 2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid is CN1C(=O)N(Cc2ccc(N)cc2)S(=O)(=O)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
The InChIKey is KWIAFFDRQHFQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-18-13-7-4-11(15(20)21)8-14(13)25(23,24)19(16(18)22)9-10-2-5-12(17)6-3-10/h2-8H,9,17H2,1H3,(H,20,21).
What are the key properties of 2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid is sourced from PubChem (CID 90783130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).