N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate

C19H23ClN6O9S3 — CID 22864792

IUPACN-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
SMILESCc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)/N=c3/sc(S(N)(=O)=O)nn3C)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H22N6O5S3.ClHO4/c1-12-9-13(2)25(14(3)10-12)11-17(26)21-15-5-7-16(8-6-15)33(29,30)23-18-24(4)22-19(31-18)32(20,27)28;2-1(3,4)5/h5-10H,11H2,1-4H3,(H2-,20,21,26,27,28);(H,2,3,4,5)/b23-18+;
InChIKeyWPJLHTOTIPRDRZ-XHMOQMQQSA-N
MW611.08 g/mol
LogP-4.49
Rot. Bonds6

About N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate

N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate (PubChem CID 22864792) has the molecular formula C19H23ClN6O9S3 and a molecular weight of 611.08 g/mol. Its IUPAC name is N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate.

Molecular Properties

Compound NameN-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
PubChem CID22864792
Molecular FormulaC19H23ClN6O9S3
Molecular Weight611.08 g/mol
Exact Mass610.04
IUPAC NameN-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
SMILESCc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)/N=c3/sc(S(N)(=O)=O)nn3C)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H22N6O5S3.ClHO4/c1-12-9-13(2)25(14(3)10-12)11-17(26)21-15-5-7-16(8-6-15)33(29,30)23-18-24(4)22-19(31-18)32(20,27)28;2-1(3,4)5/h5-10H,11H2,1-4H3,(H2-,20,21,26,27,28);(H,2,3,4,5)/b23-18+;
InChIKeyWPJLHTOTIPRDRZ-XHMOQMQQSA-N
XLogP-4.49
TPSA249.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.08
LogP ≤ 5-4.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The IUPAC name of N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate (CID 22864792) is N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate.
What is the SMILES notation for N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The canonical SMILES for N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate is Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)/N=c3/sc(S(N)(=O)=O)nn3C)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The InChIKey is WPJLHTOTIPRDRZ-XHMOQMQQSA-N. The full InChI is InChI=1S/C19H22N6O5S3.ClHO4/c1-12-9-13(2)25(14(3)10-12)11-17(26)21-15-5-7-16(8-6-15)33(29,30)23-18-24(4)22-19(31-18)32(20,27)28;2-1(3,4)5/h5-10H,11H2,1-4H3,(H2-,20,21,26,27,28);(H,2,3,4,5)/b23-18+;.
What are the key properties of N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate has a molecular weight of 611.08 g/mol, XLogP of -4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate is sourced from PubChem (CID 22864792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).