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

C17H20N5O4S3+ — CID 11744654

IUPAC5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C
InChIInChI=1S/C17H20N5O4S3/c1-10-9-11(2)22(13(4)12(10)3)14-5-7-15(8-6-14)29(25,26)21-16-19-20-17(27-16)28(18,23)24/h5-9H,1-4H3,(H,19,21)(H2,18,23,24)/q+1
InChIKeyORYVQNZEUSJYKM-UHFFFAOYSA-N
MW454.58 g/mol
LogP1.50
Rot. Bonds5

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

5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11744654) has the molecular formula C17H20N5O4S3+ and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11744654
Molecular FormulaC17H20N5O4S3+
Molecular Weight454.58 g/mol
Exact Mass454.07
IUPAC Name5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C
InChIInChI=1S/C17H20N5O4S3/c1-10-9-11(2)22(13(4)12(10)3)14-5-7-15(8-6-14)29(25,26)21-16-19-20-17(27-16)28(18,23)24/h5-9H,1-4H3,(H,19,21)(H2,18,23,24)/q+1
InChIKeyORYVQNZEUSJYKM-UHFFFAOYSA-N
XLogP1.50
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 51.50
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-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11744654) is 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C.
What is the InChIKey of 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is ORYVQNZEUSJYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N5O4S3/c1-10-9-11(2)22(13(4)12(10)3)14-5-7-15(8-6-14)29(25,26)21-16-19-20-17(27-16)28(18,23)24/h5-9H,1-4H3,(H,19,21)(H2,18,23,24)/q+1.
What are the key properties of 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 454.58 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11744654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).