5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C26H22N5O4S3+ — CID 11158129

IUPAC5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C26H22N5O4S3/c1-18-16-21(19-8-4-2-5-9-19)17-24(20-10-6-3-7-11-20)31(18)22-12-14-23(15-13-22)38(34,35)30-25-28-29-26(36-25)37(27,32)33/h2-17H,1H3,(H,28,30)(H2,27,32,33)/q+1
InChIKeyXLKOPUNLSAOKDW-UHFFFAOYSA-N
MW564.69 g/mol
LogP3.91
Rot. Bonds7

About 5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11158129) has the molecular formula C26H22N5O4S3+ and a molecular weight of 564.69 g/mol. Its IUPAC name is 5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11158129
Molecular FormulaC26H22N5O4S3+
Molecular Weight564.69 g/mol
Exact Mass564.08
IUPAC Name5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C26H22N5O4S3/c1-18-16-21(19-8-4-2-5-9-19)17-24(20-10-6-3-7-11-20)31(18)22-12-14-23(15-13-22)38(34,35)30-25-28-29-26(36-25)37(27,32)33/h2-17H,1H3,(H,28,30)(H2,27,32,33)/q+1
InChIKeyXLKOPUNLSAOKDW-UHFFFAOYSA-N
XLogP3.91
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11158129) is 5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is XLKOPUNLSAOKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N5O4S3/c1-18-16-21(19-8-4-2-5-9-19)17-24(20-10-6-3-7-11-20)31(18)22-12-14-23(15-13-22)38(34,35)30-25-28-29-26(36-25)37(27,32)33/h2-17H,1H3,(H,28,30)(H2,27,32,33)/q+1.
What are the key properties of 5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 564.69 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11158129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).