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

C21H20N5O4S3+ — CID 10436089

IUPAC5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C21H20N5O4S3/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)26(14)18-8-10-19(11-9-18)33(29,30)25-20-23-24-21(31-20)32(22,27)28/h3-13H,1-2H3,(H,23,25)(H2,22,27,28)/q+1
InChIKeyUQVQBJWQKAPUBT-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.55
Rot. Bonds6

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

5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 10436089) has the molecular formula C21H20N5O4S3+ and a molecular weight of 502.62 g/mol. Its IUPAC name is 5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID10436089
Molecular FormulaC21H20N5O4S3+
Molecular Weight502.62 g/mol
Exact Mass502.07
IUPAC Name5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C21H20N5O4S3/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)26(14)18-8-10-19(11-9-18)33(29,30)25-20-23-24-21(31-20)32(22,27)28/h3-13H,1-2H3,(H,23,25)(H2,22,27,28)/q+1
InChIKeyUQVQBJWQKAPUBT-UHFFFAOYSA-N
XLogP2.55
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.55
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-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 10436089) is 5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is UQVQBJWQKAPUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N5O4S3/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)26(14)18-8-10-19(11-9-18)33(29,30)25-20-23-24-21(31-20)32(22,27)28/h3-13H,1-2H3,(H,23,25)(H2,22,27,28)/q+1.
What are the key properties of 5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 502.62 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 10436089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).