1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide

C18H22N4O6S2 — CID 5153632

IUPAC1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)CCC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22N4O6S2/c1-13-3-7-15(8-4-13)29(25,26)21-19-17(23)11-12-18(24)20-22-30(27,28)16-9-5-14(2)6-10-16/h3-10,21-22H,11-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyQLALXBQEMAGNTO-UHFFFAOYSA-N
MW454.53 g/mol
LogP0.40
Rot. Bonds9

About 1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide

1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide (PubChem CID 5153632) has the molecular formula C18H22N4O6S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide.

Molecular Properties

Compound Name1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide
PubChem CID5153632
Molecular FormulaC18H22N4O6S2
Molecular Weight454.53 g/mol
Exact Mass454.10
IUPAC Name1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)CCC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22N4O6S2/c1-13-3-7-15(8-4-13)29(25,26)21-19-17(23)11-12-18(24)20-22-30(27,28)16-9-5-14(2)6-10-16/h3-10,21-22H,11-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyQLALXBQEMAGNTO-UHFFFAOYSA-N
XLogP0.40
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N'-(4-methylphenyl)sulfonylpropanehydrazide
CID 25208609
2-(4-chlorophenyl)sulfonyl-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 146673637
methyl N-[(4-methylphenyl)sulfonylamino]carbamate
CID 795389
N'-(4-methylphenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 2797423
2-(4-ethylphenoxy)-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 3374893
N'-(4-methylphenyl)sulfonyl-2-(2,4,5-trichlorophenoxy)acetohydrazide
CID 165343411
(2E)-2-ethoxyimino-N'-(4-methylphenyl)sulfonylpropanehydrazide
CID 54606442
1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide
CID 3116496
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
2-[2-(4-methylphenyl)sulfonylhydrazinyl]acetyl chloride
CID 71573592
methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate
CID 11065699
[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate
CID 3623626

Frequently Asked Questions

What is the IUPAC name of 1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide?
The IUPAC name of 1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide (CID 5153632) is 1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide.
What is the SMILES notation for 1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide?
The canonical SMILES for 1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide is Cc1ccc(S(=O)(=O)NNC(=O)CCC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide?
The InChIKey is QLALXBQEMAGNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S2/c1-13-3-7-15(8-4-13)29(25,26)21-19-17(23)11-12-18(24)20-22-30(27,28)16-9-5-14(2)6-10-16/h3-10,21-22H,11-12H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of 1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide?
1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide has a molecular weight of 454.53 g/mol, XLogP of 0.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide is sourced from PubChem (CID 5153632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).