[(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate

C17H15N3O4S2 — CID 56680451

IUPAC[(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate
SMILESNc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2cncs2)cc1
InChIInChI=1S/C17H15N3O4S2/c18-14-6-8-15(9-7-14)26(22,23)20(16-10-19-11-25-16)12-24-17(21)13-4-2-1-3-5-13/h1-11H,12,18H2
InChIKeyGGTZNYANJUDYCN-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.74
Rot. Bonds6

About [(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate

[(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate (PubChem CID 56680451) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate.

Molecular Properties

Compound Name[(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate
PubChem CID56680451
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name[(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate
SMILESNc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2cncs2)cc1
InChIInChI=1S/C17H15N3O4S2/c18-14-6-8-15(9-7-14)26(22,23)20(16-10-19-11-25-16)12-24-17(21)13-4-2-1-3-5-13/h1-11H,12,18H2
InChIKeyGGTZNYANJUDYCN-UHFFFAOYSA-N
XLogP2.74
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate?
The IUPAC name of [(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate (CID 56680451) is [(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate.
What is the SMILES notation for [(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate?
The canonical SMILES for [(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate is Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2cncs2)cc1.
What is the InChIKey of [(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate?
The InChIKey is GGTZNYANJUDYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c18-14-6-8-15(9-7-14)26(22,23)20(16-10-19-11-25-16)12-24-17(21)13-4-2-1-3-5-13/h1-11H,12,18H2.
What are the key properties of [(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate?
[(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate has a molecular weight of 389.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-aminophenyl)sulfonyl-(1,3-thiazol-5-yl)amino]methyl benzoate is sourced from PubChem (CID 56680451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).