4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide

C10H13N5O2S2 — CID 54399525

IUPAC4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2[nH]nnc2=S)cc1
InChIInChI=1S/C10H13N5O2S2/c1-8-2-4-9(5-3-8)19(16,17)11-6-7-15-10(18)12-13-14-15/h2-5,11H,6-7H2,1H3,(H,12,14,18)
InChIKeyVMKLXFRUQXHSFD-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.62
Rot. Bonds5

About 4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide

4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 54399525) has the molecular formula C10H13N5O2S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide
PubChem CID54399525
Molecular FormulaC10H13N5O2S2
Molecular Weight299.38 g/mol
Exact Mass299.05
IUPAC Name4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2[nH]nnc2=S)cc1
InChIInChI=1S/C10H13N5O2S2/c1-8-2-4-9(5-3-8)19(16,17)11-6-7-15-10(18)12-13-14-15/h2-5,11H,6-7H2,1H3,(H,12,14,18)
InChIKeyVMKLXFRUQXHSFD-UHFFFAOYSA-N
XLogP0.62
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 16877071
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 15668303
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
4-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzenesulfonamide
CID 2810723
4-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71053685
1-[2-[(4-methylphenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
CID 107498018
N-[2-(4-aminopyrazol-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 115319861
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide (CID 54399525) is 4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCn2[nH]nnc2=S)cc1.
What is the InChIKey of 4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is VMKLXFRUQXHSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S2/c1-8-2-4-9(5-3-8)19(16,17)11-6-7-15-10(18)12-13-14-15/h2-5,11H,6-7H2,1H3,(H,12,14,18).
What are the key properties of 4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide?
4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 299.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 54399525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).