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

C28H26N5O4S3+ — CID 11239394

IUPAC5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C28H26N5O4S3/c1-19(2)25-17-22(20-9-5-3-6-10-20)18-26(21-11-7-4-8-12-21)33(25)23-13-15-24(16-14-23)40(36,37)32-27-30-31-28(38-27)39(29,34)35/h3-19H,1-2H3,(H,30,32)(H2,29,34,35)/q+1
InChIKeyVCETZICKGRMEAH-UHFFFAOYSA-N
MW592.75 g/mol
LogP4.72
Rot. Bonds8

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

5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11239394) has the molecular formula C28H26N5O4S3+ and a molecular weight of 592.75 g/mol. Its IUPAC name is 5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11239394
Molecular FormulaC28H26N5O4S3+
Molecular Weight592.75 g/mol
Exact Mass592.11
IUPAC Name5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C28H26N5O4S3/c1-19(2)25-17-22(20-9-5-3-6-10-20)18-26(21-11-7-4-8-12-21)33(25)23-13-15-24(16-14-23)40(36,37)32-27-30-31-28(38-27)39(29,34)35/h3-19H,1-2H3,(H,30,32)(H2,29,34,35)/q+1
InChIKeyVCETZICKGRMEAH-UHFFFAOYSA-N
XLogP4.72
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.75
LogP ≤ 54.72
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-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11239394) is 5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is CC(C)c1cc(-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-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is VCETZICKGRMEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N5O4S3/c1-19(2)25-17-22(20-9-5-3-6-10-20)18-26(21-11-7-4-8-12-21)33(25)23-13-15-24(16-14-23)40(36,37)32-27-30-31-28(38-27)39(29,34)35/h3-19H,1-2H3,(H,30,32)(H2,29,34,35)/q+1.
What are the key properties of 5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 592.75 g/mol, XLogP of 4.72, 8 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-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11239394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).