N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide

C18H17N3O6S — CID 122186699

IUPACN-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
SMILESO=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(C(=O)NO)c1
InChIInChI=1S/C18H17N3O6S/c22-16(19-13-6-3-5-12(11-13)17(23)20-25)9-4-10-21-18(24)14-7-1-2-8-15(14)28(21,26)27/h1-3,5-8,11,25H,4,9-10H2,(H,19,22)(H,20,23)
InChIKeyJEFFYIBQTHPKLI-UHFFFAOYSA-N
MW403.42 g/mol
LogP1.37
Rot. Bonds6

About N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide

N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide (PubChem CID 122186699) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide.

Molecular Properties

Compound NameN-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
PubChem CID122186699
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC NameN-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
SMILESO=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(C(=O)NO)c1
InChIInChI=1S/C18H17N3O6S/c22-16(19-13-6-3-5-12(11-13)17(23)20-25)9-4-10-21-18(24)14-7-1-2-8-15(14)28(21,26)27/h1-3,5-8,11,25H,4,9-10H2,(H,19,22)(H,20,23)
InChIKeyJEFFYIBQTHPKLI-UHFFFAOYSA-N
XLogP1.37
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide?
The IUPAC name of N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide (CID 122186699) is N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide.
What is the SMILES notation for N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide?
The canonical SMILES for N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide is O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(C(=O)NO)c1.
What is the InChIKey of N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide?
The InChIKey is JEFFYIBQTHPKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c22-16(19-13-6-3-5-12(11-13)17(23)20-25)9-4-10-21-18(24)14-7-1-2-8-15(14)28(21,26)27/h1-3,5-8,11,25H,4,9-10H2,(H,19,22)(H,20,23).
What are the key properties of N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide?
N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide has a molecular weight of 403.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide is sourced from PubChem (CID 122186699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).