N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide

C18H19N3O5S2 — CID 3619845

IUPACN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide
SMILESCCCC(=O)N(NC1=NS(=O)(=O)c2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19N3O5S2/c1-3-6-17(22)21(28(25,26)14-11-9-13(2)10-12-14)19-18-15-7-4-5-8-16(15)27(23,24)20-18/h4-5,7-12H,3,6H2,1-2H3,(H,19,20)
InChIKeyHLZXBLMHWVZIJH-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.97
Rot. Bonds4

About N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide

N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide (PubChem CID 3619845) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide.

Molecular Properties

Compound NameN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide
PubChem CID3619845
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC NameN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide
SMILESCCCC(=O)N(NC1=NS(=O)(=O)c2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19N3O5S2/c1-3-6-17(22)21(28(25,26)14-11-9-13(2)10-12-14)19-18-15-7-4-5-8-16(15)27(23,24)20-18/h4-5,7-12H,3,6H2,1-2H3,(H,19,20)
InChIKeyHLZXBLMHWVZIJH-UHFFFAOYSA-N
XLogP1.97
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide?
The IUPAC name of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide (CID 3619845) is N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide.
What is the SMILES notation for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide?
The canonical SMILES for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide is CCCC(=O)N(NC1=NS(=O)(=O)c2ccccc21)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide?
The InChIKey is HLZXBLMHWVZIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-3-6-17(22)21(28(25,26)14-11-9-13(2)10-12-14)19-18-15-7-4-5-8-16(15)27(23,24)20-18/h4-5,7-12H,3,6H2,1-2H3,(H,19,20).
What are the key properties of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide?
N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide has a molecular weight of 421.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)sulfonylbutanehydrazide is sourced from PubChem (CID 3619845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).