N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide

C13H20N2O5S2 — CID 146673615

IUPACN'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide
SMILESCCCCS(=O)(=O)NNC(=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O5S2/c1-3-4-9-22(19,20)15-14-13(16)10-21(17,18)12-7-5-11(2)6-8-12/h5-8,15H,3-4,9-10H2,1-2H3,(H,14,16)
InChIKeyPXZOISQUXYHIMW-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.52
Rot. Bonds8

About N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide

N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide (PubChem CID 146673615) has the molecular formula C13H20N2O5S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide.

Molecular Properties

Compound NameN'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide
PubChem CID146673615
Molecular FormulaC13H20N2O5S2
Molecular Weight348.45 g/mol
Exact Mass348.08
IUPAC NameN'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide
SMILESCCCCS(=O)(=O)NNC(=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O5S2/c1-3-4-9-22(19,20)15-14-13(16)10-21(17,18)12-7-5-11(2)6-8-12/h5-8,15H,3-4,9-10H2,1-2H3,(H,14,16)
InChIKeyPXZOISQUXYHIMW-UHFFFAOYSA-N
XLogP0.52
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfonyl-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 146673637
2-(4-methylphenyl)sulfonyl-N-propylacetamide
CID 3481576
N-(3-butoxypropyl)-2-(4-methylphenyl)sulfonylacetamide
CID 17309477
2-(4-methylphenyl)sulfonyl-N-pentan-3-ylacetamide
CID 17309471
N-[4-(butylsulfamoyl)phenyl]-2-(4-methylphenyl)sulfonylacetamide
CID 17309496
N-(2-aminoethyl)-2-(4-methylphenyl)sulfonylacetamide
CID 64697569
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide
CID 5153632
2-(4-methylphenyl)sulfonyl-N,N-dipropylacetamide
CID 17309433
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
4-methyl-N'-[3-(4-methylphenyl)sulfonylpropanoyl]benzohydrazide
CID 9476163
1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea
CID 102138486

Frequently Asked Questions

What is the IUPAC name of N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide?
The IUPAC name of N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide (CID 146673615) is N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide.
What is the SMILES notation for N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide?
The canonical SMILES for N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide is CCCCS(=O)(=O)NNC(=O)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide?
The InChIKey is PXZOISQUXYHIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S2/c1-3-4-9-22(19,20)15-14-13(16)10-21(17,18)12-7-5-11(2)6-8-12/h5-8,15H,3-4,9-10H2,1-2H3,(H,14,16).
What are the key properties of N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide?
N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide has a molecular weight of 348.45 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butylsulfonyl-2-(4-methylphenyl)sulfonylacetohydrazide is sourced from PubChem (CID 146673615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).