methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate

C13H13N3O4S — CID 102930757

IUPACmethyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)Nc1ccccn1
InChIInChI=1S/C13H13N3O4S/c1-20-13(17)10-6-5-9(14)8-11(10)21(18,19)16-12-4-2-3-7-15-12/h2-8H,14H2,1H3,(H,15,16)
InChIKeySUVYZSBLQXJGFE-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.25
Rot. Bonds4

About methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate

methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate (PubChem CID 102930757) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate
PubChem CID102930757
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)Nc1ccccn1
InChIInChI=1S/C13H13N3O4S/c1-20-13(17)10-6-5-9(14)8-11(10)21(18,19)16-12-4-2-3-7-15-12/h2-8H,14H2,1H3,(H,15,16)
InChIKeySUVYZSBLQXJGFE-UHFFFAOYSA-N
XLogP1.25
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-({N-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-beta-alanyl}amino)benzoate
CID 24793720
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409
Ethyl 4-(pyridin-2-ylcarbamoylamino)benzoate
CID 6468586
Methyl 4-{[(2-pyridinylamino)carbonothioyl]amino}benzoate
CID 726295
Methyl 4-{[(phenylsulfonyl)(2-pyridinyl)amino]methyl}benzoate
CID 1352622
ethyl 4-[[(E)-3-oxo-3-[4-[[4-(pyridin-2-ylsulfamoyl)phenyl]carbamothioylamino]phenyl]prop-1-enyl]amino]benzoate
CID 145970583
3-(Pyridin-2-ylsulfamoyl)-benzoic acid
CID 1133456
Methyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
CID 39660457
Ethyl 4-[[[5-(trifluoromethyl)pyridin-2-yl]amino]sulfamoyl]benzoate
CID 2405802
4-{[({4-[(Pyridin-2-ylamino)sulfonyl]phenyl}amino)carbonothioyl]amino}benzoic acid
CID 3000578
Ethyl 4-[(3-methyl-2-pyridyl)carbamothioylamino]benzoate
CID 2826559
Ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
CID 39660370

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate (CID 102930757) is methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)Nc1ccccn1.
What is the InChIKey of methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate?
The InChIKey is SUVYZSBLQXJGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-20-13(17)10-6-5-9(14)8-11(10)21(18,19)16-12-4-2-3-7-15-12/h2-8H,14H2,1H3,(H,15,16).
What are the key properties of methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate?
methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate has a molecular weight of 307.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 102930757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).