N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide

C27H40N4O5S2 — CID 59946777

IUPACN-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide
SMILESCCCCCCCCOCCSCC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c1C
InChIInChI=1S/C27H40N4O5S2/c1-4-5-6-7-8-9-16-36-17-18-37-19-26(33)29-27-21(2)10-15-25(22(27)3)38(34,35)31-24-13-11-23(12-14-24)30-28-20-32/h10-15,20,30-31H,4-9,16-19H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyOZDFJWDFYXUZSU-UHFFFAOYSA-N
MW564.77 g/mol
LogP5.23
Rot. Bonds19

About N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide

N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide (PubChem CID 59946777) has the molecular formula C27H40N4O5S2 and a molecular weight of 564.77 g/mol. Its IUPAC name is N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide
PubChem CID59946777
Molecular FormulaC27H40N4O5S2
Molecular Weight564.77 g/mol
Exact Mass564.24
IUPAC NameN-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide
SMILESCCCCCCCCOCCSCC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c1C
InChIInChI=1S/C27H40N4O5S2/c1-4-5-6-7-8-9-16-36-17-18-37-19-26(33)29-27-21(2)10-15-25(22(27)3)38(34,35)31-24-13-11-23(12-14-24)30-28-20-32/h10-15,20,30-31H,4-9,16-19H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyOZDFJWDFYXUZSU-UHFFFAOYSA-N
XLogP5.23
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[[2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 22942936
[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate
CID 54111796
N-[4-(2-formylhydrazinyl)phenyl]-2-heptylsulfanylacetamide
CID 71344097
1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide
CID 23528595
1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide
CID 20652856
1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide
CID 89354430
3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid
CID 59933712
N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide
CID 23524828
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]heptanamide
CID 54790569
N-[2,3,5,6-tetramethyl-4-(undecanoylamino)phenyl]undecanamide
CID 100965559
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-[4-[[3-[[3-(dodecylperoxymethyl)phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]formamide
CID 22887406

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide?
The IUPAC name of N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide (CID 59946777) is N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide.
What is the SMILES notation for N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide?
The canonical SMILES for N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide is CCCCCCCCOCCSCC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c1C.
What is the InChIKey of N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide?
The InChIKey is OZDFJWDFYXUZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5S2/c1-4-5-6-7-8-9-16-36-17-18-37-19-26(33)29-27-21(2)10-15-25(22(27)3)38(34,35)31-24-13-11-23(12-14-24)30-28-20-32/h10-15,20,30-31H,4-9,16-19H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide?
N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide has a molecular weight of 564.77 g/mol, XLogP of 5.23, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide is sourced from PubChem (CID 59946777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).