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

C23H24N5O4S3+ — CID 11433609

IUPAC5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C23H24N5O4S3/c1-3-18-14-17(16-8-6-5-7-9-16)15-19(4-2)28(18)20-10-12-21(13-11-20)35(31,32)27-22-25-26-23(33-22)34(24,29)30/h5-15H,3-4H2,1-2H3,(H,25,27)(H2,24,29,30)/q+1
InChIKeyFAZWUAVXVGSQEM-UHFFFAOYSA-N
MW530.68 g/mol
LogP3.05
Rot. Bonds8

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

5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11433609) has the molecular formula C23H24N5O4S3+ and a molecular weight of 530.68 g/mol. Its IUPAC name is 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11433609
Molecular FormulaC23H24N5O4S3+
Molecular Weight530.68 g/mol
Exact Mass530.10
IUPAC Name5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C23H24N5O4S3/c1-3-18-14-17(16-8-6-5-7-9-16)15-19(4-2)28(18)20-10-12-21(13-11-20)35(31,32)27-22-25-26-23(33-22)34(24,29)30/h5-15H,3-4H2,1-2H3,(H,25,27)(H2,24,29,30)/q+1
InChIKeyFAZWUAVXVGSQEM-UHFFFAOYSA-N
XLogP3.05
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 53.05
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-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11433609) is 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is FAZWUAVXVGSQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N5O4S3/c1-3-18-14-17(16-8-6-5-7-9-16)15-19(4-2)28(18)20-10-12-21(13-11-20)35(31,32)27-22-25-26-23(33-22)34(24,29)30/h5-15H,3-4H2,1-2H3,(H,25,27)(H2,24,29,30)/q+1.
What are the key properties of 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 530.68 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11433609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).