1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide

C22H30N4O8S2 — CID 3116496

IUPAC1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide
SMILESCCOc1ccc(S(=O)(=O)NNC(=O)CCCCC(=O)NNS(=O)(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H30N4O8S2/c1-3-33-17-9-13-19(14-10-17)35(29,30)25-23-21(27)7-5-6-8-22(28)24-26-36(31,32)20-15-11-18(12-16-20)34-4-2/h9-16,25-26H,3-8H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyFSTXBBNYMMTHAC-UHFFFAOYSA-N
MW542.64 g/mol
LogP1.36
Rot. Bonds15

About 1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide

1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide (PubChem CID 3116496) has the molecular formula C22H30N4O8S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide.

Molecular Properties

Compound Name1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide
PubChem CID3116496
Molecular FormulaC22H30N4O8S2
Molecular Weight542.64 g/mol
Exact Mass542.15
IUPAC Name1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide
SMILESCCOc1ccc(S(=O)(=O)NNC(=O)CCCCC(=O)NNS(=O)(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H30N4O8S2/c1-3-33-17-9-13-19(14-10-17)35(29,30)25-23-21(27)7-5-6-8-22(28)24-26-36(31,32)20-15-11-18(12-16-20)34-4-2/h9-16,25-26H,3-8H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyFSTXBBNYMMTHAC-UHFFFAOYSA-N
XLogP1.36
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-ethoxyphenyl)sulfonyl-2-phenylacetohydrazide
CID 7974595
2-(4-bromophenyl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
CID 7478651
N'-(4-ethoxyphenyl)sulfonyl-4-morpholin-4-yl-4-oxobutanehydrazide
CID 9244445
3-(3,4-dimethoxyphenyl)-N'-(4-ethoxyphenyl)sulfonylpropanehydrazide
CID 9243942
N'-(4-ethoxyphenyl)sulfonyl-2-phenylsulfanylacetohydrazide
CID 7478638
N'-(4-acetylphenyl)sulfonyl-4-ethoxybenzohydrazide
CID 8617244
N-[2-[2-(4-ethoxyphenyl)sulfonylhydrazinyl]-2-oxoethyl]benzamide
CID 9244251
N'-(4-ethoxyphenyl)sulfonyl-2-(2-methoxyphenyl)acetohydrazide
CID 7974521
2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
CID 9244319
3-(1,3-benzoxazol-2-yl)-N'-(4-ethoxyphenyl)sulfonylpropanehydrazide
CID 9427644
4-ethoxy-N'-(4-propan-2-ylphenyl)sulfonylbenzohydrazide
CID 8617267
2-(3,4-dimethylphenyl)sulfanyl-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
CID 9243979

Frequently Asked Questions

What is the IUPAC name of 1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide?
The IUPAC name of 1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide (CID 3116496) is 1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide.
What is the SMILES notation for 1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide?
The canonical SMILES for 1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide is CCOc1ccc(S(=O)(=O)NNC(=O)CCCCC(=O)NNS(=O)(=O)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide?
The InChIKey is FSTXBBNYMMTHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O8S2/c1-3-33-17-9-13-19(14-10-17)35(29,30)25-23-21(27)7-5-6-8-22(28)24-26-36(31,32)20-15-11-18(12-16-20)34-4-2/h9-16,25-26H,3-8H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide?
1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide has a molecular weight of 542.64 g/mol, XLogP of 1.36, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide is sourced from PubChem (CID 3116496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).