N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide

C21H23N3O6S — CID 122186715

IUPACN-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(C(=O)NO)cc1
InChIInChI=1S/C21H23N3O6S/c25-19(22-14-15-9-11-16(12-10-15)20(26)23-28)8-2-1-5-13-24-21(27)17-6-3-4-7-18(17)31(24,29)30/h3-4,6-7,9-12,28H,1-2,5,8,13-14H2,(H,22,25)(H,23,26)
InChIKeyRNLTXLBZJKKYNB-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.83
Rot. Bonds9

About N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide

N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide (PubChem CID 122186715) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide
PubChem CID122186715
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(C(=O)NO)cc1
InChIInChI=1S/C21H23N3O6S/c25-19(22-14-15-9-11-16(12-10-15)20(26)23-28)8-2-1-5-13-24-21(27)17-6-3-4-7-18(17)31(24,29)30/h3-4,6-7,9-12,28H,1-2,5,8,13-14H2,(H,22,25)(H,23,26)
InChIKeyRNLTXLBZJKKYNB-UHFFFAOYSA-N
XLogP1.83
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.83
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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Related Compounds

N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 31592558
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
N-(8-hydroxyquinolin-5-yl)-6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanamide
CID 155556307
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 39967422
N-(8-hydroxyquinolin-5-yl)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 155521791
N-[3-(2-oxo-1-pyridinyl)propyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 119072889
N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide
CID 122186720
2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 10316807
N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide
CID 122186716

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide (CID 122186715) is N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide is O=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide?
The InChIKey is RNLTXLBZJKKYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c25-19(22-14-15-9-11-16(12-10-15)20(26)23-28)8-2-1-5-13-24-21(27)17-6-3-4-7-18(17)31(24,29)30/h3-4,6-7,9-12,28H,1-2,5,8,13-14H2,(H,22,25)(H,23,26).
What are the key properties of N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide?
N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide has a molecular weight of 445.50 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide is sourced from PubChem (CID 122186715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).