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

C28H26N5O4S3+ — CID 11342942

IUPAC5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C28H26N5O4S3/c1-2-9-24-18-22(20-10-5-3-6-11-20)19-26(21-12-7-4-8-13-21)33(24)23-14-16-25(17-15-23)40(36,37)32-27-30-31-28(38-27)39(29,34)35/h3-8,10-19H,2,9H2,1H3,(H,30,32)(H2,29,34,35)/q+1
InChIKeyNHJGGBOIASKXGY-UHFFFAOYSA-N
MW592.75 g/mol
LogP4.55
Rot. Bonds9

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

5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11342942) has the molecular formula C28H26N5O4S3+ and a molecular weight of 592.75 g/mol. Its IUPAC name is 5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11342942
Molecular FormulaC28H26N5O4S3+
Molecular Weight592.75 g/mol
Exact Mass592.11
IUPAC Name5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C28H26N5O4S3/c1-2-9-24-18-22(20-10-5-3-6-11-20)19-26(21-12-7-4-8-13-21)33(24)23-14-16-25(17-15-23)40(36,37)32-27-30-31-28(38-27)39(29,34)35/h3-8,10-19H,2,9H2,1H3,(H,30,32)(H2,29,34,35)/q+1
InChIKeyNHJGGBOIASKXGY-UHFFFAOYSA-N
XLogP4.55
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.75
LogP ≤ 54.55
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-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11342942) is 5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is NHJGGBOIASKXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N5O4S3/c1-2-9-24-18-22(20-10-5-3-6-11-20)19-26(21-12-7-4-8-13-21)33(24)23-14-16-25(17-15-23)40(36,37)32-27-30-31-28(38-27)39(29,34)35/h3-8,10-19H,2,9H2,1H3,(H,30,32)(H2,29,34,35)/q+1.
What are the key properties of 5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 592.75 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11342942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).