N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride

C22H42Cl2N2O6S4 — CID 122229716

IUPACN-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride
SMILESO=C(CCCCCCCCCCSSCCCCCCCCCCC(=O)NS(=O)(=O)Cl)NS(=O)(=O)Cl
InChIInChI=1S/C22H42Cl2N2O6S4/c23-35(29,30)25-21(27)17-13-9-5-1-3-7-11-15-19-33-34-20-16-12-8-4-2-6-10-14-18-22(28)26-36(24,31)32/h1-20H2,(H,25,27)(H,26,28)
InChIKeyMLVOCOHFWLHAEC-UHFFFAOYSA-N
MW629.76 g/mol
LogP6.59
Rot. Bonds25

About N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride

N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride (PubChem CID 122229716) has the molecular formula C22H42Cl2N2O6S4 and a molecular weight of 629.76 g/mol. Its IUPAC name is N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride.

Molecular Properties

Compound NameN-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride
PubChem CID122229716
Molecular FormulaC22H42Cl2N2O6S4
Molecular Weight629.76 g/mol
Exact Mass628.13
IUPAC NameN-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride
SMILESO=C(CCCCCCCCCCSSCCCCCCCCCCC(=O)NS(=O)(=O)Cl)NS(=O)(=O)Cl
InChIInChI=1S/C22H42Cl2N2O6S4/c23-35(29,30)25-21(27)17-13-9-5-1-3-7-11-15-19-33-34-20-16-12-8-4-2-6-10-14-18-22(28)26-36(24,31)32/h1-20H2,(H,25,27)(H,26,28)
InChIKeyMLVOCOHFWLHAEC-UHFFFAOYSA-N
XLogP6.59
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-pentanoylsulfamoyl chloride
CID 59773977
dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate
CID 175840167
5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate
CID 175840175
disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate
CID 157437948
N-(trifluoromethylsulfonyl)nonadec-18-enamide
CID 154028090
N-pentylsulfonylundecanamide
CID 87719410
6-(tert-butyldisulfanyl)hexanoyl chloride
CID 10354990
N-butylsulfonylhexadecanamide
CID 58954596
7-methyl-N-(trifluoromethylsulfonyl)octanamide
CID 146494618
5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide
CID 167898568
CID 172839515
CID 172839515

Frequently Asked Questions

What is the IUPAC name of N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride?
The IUPAC name of N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride (CID 122229716) is N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride.
What is the SMILES notation for N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride?
The canonical SMILES for N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride is O=C(CCCCCCCCCCSSCCCCCCCCCCC(=O)NS(=O)(=O)Cl)NS(=O)(=O)Cl.
What is the InChIKey of N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride?
The InChIKey is MLVOCOHFWLHAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42Cl2N2O6S4/c23-35(29,30)25-21(27)17-13-9-5-1-3-7-11-15-19-33-34-20-16-12-8-4-2-6-10-14-18-22(28)26-36(24,31)32/h1-20H2,(H,25,27)(H,26,28).
What are the key properties of N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride?
N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride has a molecular weight of 629.76 g/mol, XLogP of 6.59, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-[[11-(chlorosulfonylamino)-11-oxoundecyl]disulfanyl]undecanoyl]sulfamoyl chloride is sourced from PubChem (CID 122229716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).