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

C48H66N4O4S2 — CID 11983195

IUPACN-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)NCCCCCCCCCCCC)cc4)ccnc23)cc1
InChIInChI=1S/C48H66N4O4S2/c1-3-5-7-9-11-13-15-17-19-21-35-51-57(53,54)41-27-23-39(24-28-41)43-33-37-49-47-45(43)31-32-46-44(34-38-50-48(46)47)40-25-29-42(30-26-40)58(55,56)52-36-22-20-18-16-14-12-10-8-6-4-2/h23-34,37-38,51-52H,3-22,35-36H2,1-2H3
InChIKeyWLAYXKQLGYRMJG-UHFFFAOYSA-N
MW827.21 g/mol
LogP12.52
Rot. Bonds28

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

N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide (PubChem CID 11983195) has the molecular formula C48H66N4O4S2 and a molecular weight of 827.21 g/mol. Its IUPAC name is N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
PubChem CID11983195
Molecular FormulaC48H66N4O4S2
Molecular Weight827.21 g/mol
Exact Mass826.45
IUPAC NameN-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)NCCCCCCCCCCCC)cc4)ccnc23)cc1
InChIInChI=1S/C48H66N4O4S2/c1-3-5-7-9-11-13-15-17-19-21-35-51-57(53,54)41-27-23-39(24-28-41)43-33-37-49-47-45(43)31-32-46-44(34-38-50-48(46)47)40-25-29-42(30-26-40)58(55,56)52-36-22-20-18-16-14-12-10-8-6-4-2/h23-34,37-38,51-52H,3-22,35-36H2,1-2H3
InChIKeyWLAYXKQLGYRMJG-UHFFFAOYSA-N
XLogP12.52
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.21
LogP ≤ 512.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 59741904
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440
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
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
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
N-octyl-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258829
N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591531

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide?
The IUPAC name of N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide (CID 11983195) is N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide?
The canonical SMILES for N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide is CCCCCCCCCCCCNS(=O)(=O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)NCCCCCCCCCCCC)cc4)ccnc23)cc1.
What is the InChIKey of N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide?
The InChIKey is WLAYXKQLGYRMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N4O4S2/c1-3-5-7-9-11-13-15-17-19-21-35-51-57(53,54)41-27-23-39(24-28-41)43-33-37-49-47-45(43)31-32-46-44(34-38-50-48(46)47)40-25-29-42(30-26-40)58(55,56)52-36-22-20-18-16-14-12-10-8-6-4-2/h23-34,37-38,51-52H,3-22,35-36H2,1-2H3.
What are the key properties of N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide?
N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide has a molecular weight of 827.21 g/mol, XLogP of 12.52, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11983195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).