benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide

C16H14N2O2S2 — CID 14823800

IUPACbenzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide
SMILESCc1s[n+]([N-]S(=O)(=O)c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C16H14N2O2S2/c1-13-16(14-8-4-2-5-9-14)12-18(21-13)17-22(19,20)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyWVWFYFNEVNVOGY-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.54
Rot. Bonds4

About benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide

benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide (PubChem CID 14823800) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide.

Molecular Properties

Compound Namebenzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide
PubChem CID14823800
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Namebenzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide
SMILESCc1s[n+]([N-]S(=O)(=O)c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C16H14N2O2S2/c1-13-16(14-8-4-2-5-9-14)12-18(21-13)17-22(19,20)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyWVWFYFNEVNVOGY-UHFFFAOYSA-N
XLogP3.54
TPSA52.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide?
The IUPAC name of benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide (CID 14823800) is benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide.
What is the SMILES notation for benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide?
The canonical SMILES for benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide is Cc1s[n+]([N-]S(=O)(=O)c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide?
The InChIKey is WVWFYFNEVNVOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-13-16(14-8-4-2-5-9-14)12-18(21-13)17-22(19,20)15-10-6-3-7-11-15/h2-12H,1H3.
What are the key properties of benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide?
benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide has a molecular weight of 330.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide is sourced from PubChem (CID 14823800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).