N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide

C37H43N3O5S2 — CID 59741904

IUPACN-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(SOOOC)cc4)ccnc23)cc1
InChIInChI=1S/C37H43N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-25-40-47(41,42)31-19-15-29(16-20-31)33-24-27-39-37-35(33)22-21-34-32(23-26-38-36(34)37)28-13-17-30(18-14-28)46-45-44-43-2/h13-24,26-27,40H,3-12,25H2,1-2H3
InChIKeyDNZLCEXFLXXIHH-UHFFFAOYSA-N
MW673.90 g/mol
LogP9.83
Rot. Bonds19

About N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide

N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide (PubChem CID 59741904) has the molecular formula C37H43N3O5S2 and a molecular weight of 673.90 g/mol. Its IUPAC name is N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide
PubChem CID59741904
Molecular FormulaC37H43N3O5S2
Molecular Weight673.90 g/mol
Exact Mass673.26
IUPAC NameN-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(SOOOC)cc4)ccnc23)cc1
InChIInChI=1S/C37H43N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-25-40-47(41,42)31-19-15-29(16-20-31)33-24-27-39-37-35(33)22-21-34-32(23-26-38-36(34)37)28-13-17-30(18-14-28)46-45-44-43-2/h13-24,26-27,40H,3-12,25H2,1-2H3
InChIKeyDNZLCEXFLXXIHH-UHFFFAOYSA-N
XLogP9.83
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.90
LogP ≤ 59.83
H-Bond Donors ≤ 51
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 11983195
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
N-tridecylbenzenesulfonamide
CID 3514704
N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632750
N-heptyl-8-methoxyquinoline-5-sulfonamide
CID 594128
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
N-octyl-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258829
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
4-(1-aminoethyl)-N-pentylbenzenesulfonamide
CID 43095770

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide?
The IUPAC name of N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide (CID 59741904) is N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide?
The canonical SMILES for N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide is CCCCCCCCCCCCNS(=O)(=O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(SOOOC)cc4)ccnc23)cc1.
What is the InChIKey of N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide?
The InChIKey is DNZLCEXFLXXIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-25-40-47(41,42)31-19-15-29(16-20-31)33-24-27-39-37-35(33)22-21-34-32(23-26-38-36(34)37)28-13-17-30(18-14-28)46-45-44-43-2/h13-24,26-27,40H,3-12,25H2,1-2H3.
What are the key properties of N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide?
N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide has a molecular weight of 673.90 g/mol, XLogP of 9.83, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59741904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).