2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine

C22H20N3O2S2+ — CID 1380190

IUPAC2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCc1ccc(-c2nc(Nc3ccccc3)s[n+]2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-17-12-14-18(15-13-17)21-24-22(23-19-8-4-2-5-9-19)28-25(21)16-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3/p+1
InChIKeyHYCVODOHHKIKGO-UHFFFAOYSA-O
MW422.56 g/mol
LogP4.58
Rot. Bonds6

About 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine

2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 1380190) has the molecular formula C22H20N3O2S2+ and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID1380190
Molecular FormulaC22H20N3O2S2+
Molecular Weight422.56 g/mol
Exact Mass422.10
IUPAC Name2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCc1ccc(-c2nc(Nc3ccccc3)s[n+]2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-17-12-14-18(15-13-17)21-24-22(23-19-8-4-2-5-9-19)28-25(21)16-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3/p+1
InChIKeyHYCVODOHHKIKGO-UHFFFAOYSA-O
XLogP4.58
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 2252692
N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide
CID 25181254
2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 831013
5-chloro-N-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
CID 11337935
N-[(4-methylphenyl)sulfonylmethyl]benzenesulfonamide
CID 23452751
(NE)-N-[2-anilino-5-butyl-4-(dimethylamino)-1,3-thiazin-6-ylidene]-4-methylbenzenesulfonamide
CID 177412514
2-[2-(3-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956720
2-[4-(4-methoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetic acid
CID 3145343
N-(4-methylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-amine
CID 2255838
N-[2-(benzenesulfonyl)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 60515359
N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide
CID 102500654

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 1380190) is 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine is Cc1ccc(-c2nc(Nc3ccccc3)s[n+]2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is HYCVODOHHKIKGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3O2S2/c1-17-12-14-18(15-13-17)21-24-22(23-19-8-4-2-5-9-19)28-25(21)16-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3/p+1.
What are the key properties of 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 422.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 1380190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).