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

C31H24N5O4S3+ — CID 10509025

IUPAC5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc2)s1
InChIInChI=1S/C31H24N5O4S3/c32-42(37,38)31-34-33-30(41-31)35-43(39,40)27-18-16-26(17-19-27)36-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(36)24-14-8-3-9-15-24/h1-21H,(H,33,35)(H2,32,37,38)/q+1
InChIKeyXHYVDZQPVPOUOG-UHFFFAOYSA-N
MW626.77 g/mol
LogP5.26
Rot. Bonds8

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

5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 10509025) has the molecular formula C31H24N5O4S3+ and a molecular weight of 626.77 g/mol. Its IUPAC name is 5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID10509025
Molecular FormulaC31H24N5O4S3+
Molecular Weight626.77 g/mol
Exact Mass626.10
IUPAC Name5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc2)s1
InChIInChI=1S/C31H24N5O4S3/c32-42(37,38)31-34-33-30(41-31)35-43(39,40)27-18-16-26(17-19-27)36-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(36)24-14-8-3-9-15-24/h1-21H,(H,33,35)(H2,32,37,38)/q+1
InChIKeyXHYVDZQPVPOUOG-UHFFFAOYSA-N
XLogP5.26
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 55.26
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-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 10509025) is 5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc2)s1.
What is the InChIKey of 5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is XHYVDZQPVPOUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N5O4S3/c32-42(37,38)31-34-33-30(41-31)35-43(39,40)27-18-16-26(17-19-27)36-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(36)24-14-8-3-9-15-24/h1-21H,(H,33,35)(H2,32,37,38)/q+1.
What are the key properties of 5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 626.77 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 10509025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).