[4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate

C14H12N2O3S2 — CID 17324398

IUPAC[4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate
SMILESCOc1cc(SC#N)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12N2O3S2/c1-19-14-9-11(20-10-15)7-8-13(14)16-21(17,18)12-5-3-2-4-6-12/h2-9,16H,1H3
InChIKeyKNNXSXWPTQMJPY-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.07
Rot. Bonds5

About [4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate

[4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate (PubChem CID 17324398) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is [4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate.

Molecular Properties

Compound Name[4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate
PubChem CID17324398
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name[4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate
SMILESCOc1cc(SC#N)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12N2O3S2/c1-19-14-9-11(20-10-15)7-8-13(14)16-21(17,18)12-5-3-2-4-6-12/h2-9,16H,1H3
InChIKeyKNNXSXWPTQMJPY-UHFFFAOYSA-N
XLogP3.07
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)benzenesulfonamide
CID 710996
[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate
CID 7938410
N-(2-amino-4,5-dimethoxyphenyl)benzenesulfonamide
CID 43550840
N-[4-(dimethylsulfamoylamino)-2-methoxyphenyl]benzenesulfonamide
CID 21239388
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
[4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate
CID 7938413
N-(2,4-dimethoxyphenyl)-4-phenoxybenzenesulfonamide
CID 46764272
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
[3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate
CID 7938408
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359707

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate?
The IUPAC name of [4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate (CID 17324398) is [4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate.
What is the SMILES notation for [4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate?
The canonical SMILES for [4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate is COc1cc(SC#N)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate?
The InChIKey is KNNXSXWPTQMJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-19-14-9-11(20-10-15)7-8-13(14)16-21(17,18)12-5-3-2-4-6-12/h2-9,16H,1H3.
What are the key properties of [4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate?
[4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate has a molecular weight of 320.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate is sourced from PubChem (CID 17324398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).