5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide

C16H17N4O4S3+ — CID 100967625

IUPAC5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)c3nnc(S(N)(=O)=O)s3)cc2)c(C)c1
InChIInChI=1S/C16H17N4O4S3/c1-10-8-11(2)20(12(3)9-10)13-4-6-14(7-5-13)26(21,22)15-18-19-16(25-15)27(17,23)24/h4-9H,1-3H3,(H2,17,23,24)/q+1
InChIKeyOGIBXZDVDALKJI-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.22
Rot. Bonds4

About 5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide

5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 100967625) has the molecular formula C16H17N4O4S3+ and a molecular weight of 425.54 g/mol. Its IUPAC name is 5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide
PubChem CID100967625
Molecular FormulaC16H17N4O4S3+
Molecular Weight425.54 g/mol
Exact Mass425.04
IUPAC Name5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)c3nnc(S(N)(=O)=O)s3)cc2)c(C)c1
InChIInChI=1S/C16H17N4O4S3/c1-10-8-11(2)20(12(3)9-10)13-4-6-14(7-5-13)26(21,22)15-18-19-16(25-15)27(17,23)24/h4-9H,1-3H3,(H2,17,23,24)/q+1
InChIKeyOGIBXZDVDALKJI-UHFFFAOYSA-N
XLogP1.22
TPSA123.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.22
H-Bond Donors ≤ 51
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-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide (CID 100967625) is 5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide is Cc1cc(C)[n+](-c2ccc(S(=O)(=O)c3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.
What is the InChIKey of 5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is OGIBXZDVDALKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N4O4S3/c1-10-8-11(2)20(12(3)9-10)13-4-6-14(7-5-13)26(21,22)15-18-19-16(25-15)27(17,23)24/h4-9H,1-3H3,(H2,17,23,24)/q+1.
What are the key properties of 5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 425.54 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 100967625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).