2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide

C23H23N6O5S3+ — CID 10580195

IUPAC2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C23H22N6O5S3/c1-15-12-18(17-6-4-3-5-7-17)13-16(2)29(15)14-21(30)25-19-8-10-20(11-9-19)37(33,34)28-22-26-27-23(35-22)36(24,31)32/h3-13H,14H2,1-2H3,(H3-,24,25,26,28,30,31,32)/p+1
InChIKeyMCVLNFJGPXSLJD-UHFFFAOYSA-O
MW559.68 g/mol
LogP2.20
Rot. Bonds8

About 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 10580195) has the molecular formula C23H23N6O5S3+ and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
PubChem CID10580195
Molecular FormulaC23H23N6O5S3+
Molecular Weight559.68 g/mol
Exact Mass559.09
IUPAC Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C23H22N6O5S3/c1-15-12-18(17-6-4-3-5-7-17)13-16(2)29(15)14-21(30)25-19-8-10-20(11-9-19)37(33,34)28-22-26-27-23(35-22)36(24,31)32/h3-13H,14H2,1-2H3,(H3-,24,25,26,28,30,31,32)/p+1
InChIKeyMCVLNFJGPXSLJD-UHFFFAOYSA-O
XLogP2.20
TPSA165.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.68
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide (CID 10580195) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is MCVLNFJGPXSLJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N6O5S3/c1-15-12-18(17-6-4-3-5-7-17)13-16(2)29(15)14-21(30)25-19-8-10-20(11-9-19)37(33,34)28-22-26-27-23(35-22)36(24,31)32/h3-13H,14H2,1-2H3,(H3-,24,25,26,28,30,31,32)/p+1.
What are the key properties of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 559.68 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 10580195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).