(4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide

C16H14N2O2S2 — CID 14823799

IUPAC(4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide
SMILESCc1ccc(S(=O)(=O)[N-][n+]2ccc(-c3ccccc3)s2)cc1
InChIInChI=1S/C16H14N2O2S2/c1-13-7-9-15(10-8-13)22(19,20)17-18-12-11-16(21-18)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyYFIPRXHHRDPMRC-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.54
Rot. Bonds4

About (4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide

(4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide (PubChem CID 14823799) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide
PubChem CID14823799
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name(4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide
SMILESCc1ccc(S(=O)(=O)[N-][n+]2ccc(-c3ccccc3)s2)cc1
InChIInChI=1S/C16H14N2O2S2/c1-13-7-9-15(10-8-13)22(19,20)17-18-12-11-16(21-18)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyYFIPRXHHRDPMRC-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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Related Compounds

benzenesulfonyl-(5-methyl-4-phenyl-1,2-thiazol-2-ium-2-yl)azanide
CID 14823800
carbanide;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylphenyl]azanide;palladium
CID 138966805
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide
CID 16727044
azulene;4-methylbenzenesulfonic acid
CID 172756596
bis-(4-methylphenyl)sulfonylazanide;gold(1+)
CID 177449969
octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate
CID 139174956
(3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide
CID 16727041
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
(6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
CID 91826646
(4-methylphenyl)sulfonyl-(4-tritylphenyl)azanide
CID 177423613

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide?
The IUPAC name of (4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide (CID 14823799) is (4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide.
What is the SMILES notation for (4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide?
The canonical SMILES for (4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide is Cc1ccc(S(=O)(=O)[N-][n+]2ccc(-c3ccccc3)s2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide?
The InChIKey is YFIPRXHHRDPMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-13-7-9-15(10-8-13)22(19,20)17-18-12-11-16(21-18)14-5-3-2-4-6-14/h2-12H,1H3.
What are the key properties of (4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide?
(4-methylphenyl)sulfonyl-(5-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 (4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide is sourced from PubChem (CID 14823799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).