N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide

C25H20NO2S3+ — CID 11813725

IUPACN-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide
SMILESCN(c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20NO2S3/c1-26(31(27,28)21-9-3-2-4-10-21)19-15-17-20(18-16-19)30-24-13-7-5-11-22(24)29-23-12-6-8-14-25(23)30/h2-18H,1H3/q+1
InChIKeyAYSULTDIJSTVFF-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.07
Rot. Bonds4

About N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide

N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide (PubChem CID 11813725) has the molecular formula C25H20NO2S3+ and a molecular weight of 462.64 g/mol. Its IUPAC name is N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide
PubChem CID11813725
Molecular FormulaC25H20NO2S3+
Molecular Weight462.64 g/mol
Exact Mass462.07
IUPAC NameN-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide
SMILESCN(c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20NO2S3/c1-26(31(27,28)21-9-3-2-4-10-21)19-15-17-20(18-16-19)30-24-13-7-5-11-22(24)29-23-12-6-8-14-25(23)30/h2-18H,1H3/q+1
InChIKeyAYSULTDIJSTVFF-UHFFFAOYSA-N
XLogP6.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-N-methylbenzenesulfonamide
CID 5171346
N,N-diphenylbenzenesulfonamide;N-methyl-N-phenylbenzenesulfonamide
CID 158565705
N-methyl-4-phenyl-N-(4-phenylphenyl)benzenesulfonamide
CID 141087488
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
carbon dioxide;N-methyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 159596379
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
N-methyl-4-phenoxy-N-phenylbenzenesulfonamide
CID 802691
[4-[benzenesulfonyl(methyl)amino]phenyl] (E)-3-phenylprop-2-enoate
CID 7921384
N-(3-amino-5-chlorophenyl)-N-methylbenzenesulfonamide
CID 23206345
N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 64585359
2-[4-[benzenesulfonyl(methyl)amino]phenyl]-N-(2,2-dimethylpropyl)acetamide
CID 100787443

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide (CID 11813725) is N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide is CN(c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide?
The InChIKey is AYSULTDIJSTVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20NO2S3/c1-26(31(27,28)21-9-3-2-4-10-21)19-15-17-20(18-16-19)30-24-13-7-5-11-22(24)29-23-12-6-8-14-25(23)30/h2-18H,1H3/q+1.
What are the key properties of N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide?
N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide has a molecular weight of 462.64 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 11813725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).