methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate

C23H34BF4NO2S2 — CID 122406829

IUPACmethyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate
SMILESCCCCCC[C@H](CNS(=O)(=O)c1ccc(C)cc1)[S+](C)c1ccc(C)cc1.F[B-](F)(F)F
InChIInChI=1S/C23H34NO2S2.BF4/c1-5-6-7-8-9-22(27(4)21-14-10-19(2)11-15-21)18-24-28(25,26)23-16-12-20(3)13-17-23;2-1(3,4)5/h10-17,22,24H,5-9,18H2,1-4H3;/q+1;-1/t22-,27?;/m1./s1
InChIKeyWGUZHXSGVMSLIP-POFWCGGFSA-N
MW507.47 g/mol
LogP6.53
Rot. Bonds11

About methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate

methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate (PubChem CID 122406829) has the molecular formula C23H34BF4NO2S2 and a molecular weight of 507.47 g/mol. Its IUPAC name is methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate.

Molecular Properties

Compound Namemethyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate
PubChem CID122406829
Molecular FormulaC23H34BF4NO2S2
Molecular Weight507.47 g/mol
Exact Mass507.21
IUPAC Namemethyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate
SMILESCCCCCC[C@H](CNS(=O)(=O)c1ccc(C)cc1)[S+](C)c1ccc(C)cc1.F[B-](F)(F)F
InChIInChI=1S/C23H34NO2S2.BF4/c1-5-6-7-8-9-22(27(4)21-14-10-19(2)11-15-21)18-24-28(25,26)23-16-12-20(3)13-17-23;2-1(3,4)5/h10-17,22,24H,5-9,18H2,1-4H3;/q+1;-1/t22-,27?;/m1./s1
InChIKeyWGUZHXSGVMSLIP-POFWCGGFSA-N
XLogP6.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate 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

4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
CID 101389381
N-(1-chlorononan-2-yl)-4-methylbenzenesulfonamide
CID 25268981
N-[(2R)-2-hydroxyhexyl]-4-methylbenzenesulfonamide
CID 135005405
4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147
N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide
CID 19755985
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129
methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium
CID 58132126
N-(2-azidohexyl)-4-methylbenzenesulfonamide
CID 11266449
N-dec-1-en-4-yl-4-methylbenzenesulfonamide
CID 11174340
4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
CID 78142014
1-[(4-methylphenyl)sulfonylamino]hexan-2-yl acetate
CID 101158794

Frequently Asked Questions

What is the IUPAC name of methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate?
The IUPAC name of methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate (CID 122406829) is methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate.
What is the SMILES notation for methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate?
The canonical SMILES for methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate is CCCCCC[C@H](CNS(=O)(=O)c1ccc(C)cc1)[S+](C)c1ccc(C)cc1.F[B-](F)(F)F.
What is the InChIKey of methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate?
The InChIKey is WGUZHXSGVMSLIP-POFWCGGFSA-N. The full InChI is InChI=1S/C23H34NO2S2.BF4/c1-5-6-7-8-9-22(27(4)21-14-10-19(2)11-15-21)18-24-28(25,26)23-16-12-20(3)13-17-23;2-1(3,4)5/h10-17,22,24H,5-9,18H2,1-4H3;/q+1;-1/t22-,27?;/m1./s1.
What are the key properties of methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate?
methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate has a molecular weight of 507.47 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-methylphenyl)-[(2R)-1-[(4-methylphenyl)sulfonylamino]octan-2-yl]sulfanium tetrafluoroborate is sourced from PubChem (CID 122406829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).