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

C17H14N4O8S — CID 122186704

IUPACN-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
SMILESO=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C17H14N4O8S/c22-15(18-11-3-1-10(2-4-11)16(23)19-25)7-8-20-17(24)13-6-5-12(21(26)27)9-14(13)30(20,28)29/h1-6,9,25H,7-8H2,(H,18,22)(H,19,23)
InChIKeyYFIRJPUXNHLOEM-UHFFFAOYSA-N
MW434.39 g/mol
LogP0.89
Rot. Bonds6

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

N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide (PubChem CID 122186704) has the molecular formula C17H14N4O8S and a molecular weight of 434.39 g/mol. Its IUPAC name is N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
PubChem CID122186704
Molecular FormulaC17H14N4O8S
Molecular Weight434.39 g/mol
Exact Mass434.05
IUPAC NameN-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
SMILESO=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C17H14N4O8S/c22-15(18-11-3-1-10(2-4-11)16(23)19-25)7-8-20-17(24)13-6-5-12(21(26)27)9-14(13)30(20,28)29/h1-6,9,25H,7-8H2,(H,18,22)(H,19,23)
InChIKeyYFIRJPUXNHLOEM-UHFFFAOYSA-N
XLogP0.89
TPSA176.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyl-6-nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 620237
2-Benzyl-4,6-dinitro-1,2-benzothiazol-3-one
CID 4652205
2-[(2-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952488
(2R)-N-hydroxy-1-[4-[(4-nitrobenzoyl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 162676069
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-isopropenylphenyl)propanamide
CID 1003709
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 4875218
1,2-Benzisothiazol-3(2H)-one, 4,6-dinitro-2-(phenylmethyl)-, 1-oxide
CID 6091464
N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
CID 122186703
N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
CID 122186705
N-hydroxy-4-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
CID 122186707
N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
CID 122186709
N-hydroxy-4-[5-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)pentanoylamino]benzamide
CID 122186711

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
The IUPAC name of N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide (CID 122186704) is N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide.
What is the SMILES notation for N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
The canonical SMILES for N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide is O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
The InChIKey is YFIRJPUXNHLOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O8S/c22-15(18-11-3-1-10(2-4-11)16(23)19-25)7-8-20-17(24)13-6-5-12(21(26)27)9-14(13)30(20,28)29/h1-6,9,25H,7-8H2,(H,18,22)(H,19,23).
What are the key properties of N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide?
N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide has a molecular weight of 434.39 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide is sourced from PubChem (CID 122186704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).