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

C17H20ClN5O8S3 — CID 11786209

IUPAC5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H20N5O4S3.ClHO4/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;2-1(3,4)5/h5-9H,1-4H3,(H,19,21)(H2,18,23,24);(H,2,3,4,5)/q+1;/p-1
InChIKeyGJODKCLLKMWGDQ-UHFFFAOYSA-M
MW554.03 g/mol
LogP-3.26
Rot. Bonds5

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

5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate (PubChem CID 11786209) has the molecular formula C17H20ClN5O8S3 and a molecular weight of 554.03 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 perchlorate.

Molecular Properties

Compound Name5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
PubChem CID11786209
Molecular FormulaC17H20ClN5O8S3
Molecular Weight554.03 g/mol
Exact Mass553.02
IUPAC Name5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H20N5O4S3.ClHO4/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;2-1(3,4)5/h5-9H,1-4H3,(H,19,21)(H2,18,23,24);(H,2,3,4,5)/q+1;/p-1
InChIKeyGJODKCLLKMWGDQ-UHFFFAOYSA-M
XLogP-3.26
TPSA228.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.03
LogP ≤ 5-3.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 perchlorate?
The IUPAC name of 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate (CID 11786209) is 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate.
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 perchlorate?
The canonical SMILES for 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate is Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?
The InChIKey is GJODKCLLKMWGDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N5O4S3.ClHO4/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;2-1(3,4)5/h5-9H,1-4H3,(H,19,21)(H2,18,23,24);(H,2,3,4,5)/q+1;/p-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 perchlorate?
5-[[4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate has a molecular weight of 554.03 g/mol, XLogP of -3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 11 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 perchlorate is sourced from PubChem (CID 11786209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).