N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide

C17H22N4O5S2 — CID 118716303

IUPACN'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide
SMILESCS(=O)(=O)c1ccc(-c2nnc(NC(=O)CCCCCCC(=O)NO)s2)cc1
InChIInChI=1S/C17H22N4O5S2/c1-28(25,26)13-10-8-12(9-11-13)16-19-20-17(27-16)18-14(22)6-4-2-3-5-7-15(23)21-24/h8-11,24H,2-7H2,1H3,(H,21,23)(H,18,20,22)
InChIKeyRUMJLYJKBPZHQC-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.39
Rot. Bonds10

About N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide

N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide (PubChem CID 118716303) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide
PubChem CID118716303
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC NameN'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide
SMILESCS(=O)(=O)c1ccc(-c2nnc(NC(=O)CCCCCCC(=O)NO)s2)cc1
InChIInChI=1S/C17H22N4O5S2/c1-28(25,26)13-10-8-12(9-11-13)16-19-20-17(27-16)18-14(22)6-4-2-3-5-7-15(23)21-24/h8-11,24H,2-7H2,1H3,(H,21,23)(H,18,20,22)
InChIKeyRUMJLYJKBPZHQC-UHFFFAOYSA-N
XLogP2.39
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The IUPAC name of N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide (CID 118716303) is N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide is CS(=O)(=O)c1ccc(-c2nnc(NC(=O)CCCCCCC(=O)NO)s2)cc1.
What is the InChIKey of N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The InChIKey is RUMJLYJKBPZHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-28(25,26)13-10-8-12(9-11-13)16-19-20-17(27-16)18-14(22)6-4-2-3-5-7-15(23)21-24/h8-11,24H,2-7H2,1H3,(H,21,23)(H,18,20,22).
What are the key properties of N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide has a molecular weight of 426.52 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide is sourced from PubChem (CID 118716303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).