N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide

C20H21N3O6S — CID 122186701

IUPACN-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(C(=O)NO)c1
InChIInChI=1S/C20H21N3O6S/c24-18(21-15-8-6-7-14(13-15)19(25)22-27)11-2-1-5-12-23-20(26)16-9-3-4-10-17(16)30(23,28)29/h3-4,6-10,13,27H,1-2,5,11-12H2,(H,21,24)(H,22,25)
InChIKeyCECMVAHDRFWSEO-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.15
Rot. Bonds8

About N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide

N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide (PubChem CID 122186701) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide.

Molecular Properties

Compound NameN-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide
PubChem CID122186701
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(C(=O)NO)c1
InChIInChI=1S/C20H21N3O6S/c24-18(21-15-8-6-7-14(13-15)19(25)22-27)11-2-1-5-12-23-20(26)16-9-3-4-10-17(16)30(23,28)29/h3-4,6-10,13,27H,1-2,5,11-12H2,(H,21,24)(H,22,25)
InChIKeyCECMVAHDRFWSEO-UHFFFAOYSA-N
XLogP2.15
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide?
The IUPAC name of N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide (CID 122186701) is N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide.
What is the SMILES notation for N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide?
The canonical SMILES for N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide is O=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(C(=O)NO)c1.
What is the InChIKey of N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide?
The InChIKey is CECMVAHDRFWSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c24-18(21-15-8-6-7-14(13-15)19(25)22-27)11-2-1-5-12-23-20(26)16-9-3-4-10-17(16)30(23,28)29/h3-4,6-10,13,27H,1-2,5,11-12H2,(H,21,24)(H,22,25).
What are the key properties of N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide?
N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide has a molecular weight of 431.47 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]benzamide is sourced from PubChem (CID 122186701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).