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

C18H22N5O4S3+ — CID 11261583

IUPAC5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1
InChIInChI=1S/C18H22N5O4S3/c1-11(2)16-10-12(3)9-13(4)23(16)14-5-7-15(8-6-14)30(26,27)22-17-20-21-18(28-17)29(19,24)25/h5-11H,1-4H3,(H,20,22)(H2,19,24,25)/q+1
InChIKeyPNGNVUOPWWBBSY-UHFFFAOYSA-N
MW468.61 g/mol
LogP2.00
Rot. Bonds6

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

5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11261583) has the molecular formula C18H22N5O4S3+ and a molecular weight of 468.61 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11261583
Molecular FormulaC18H22N5O4S3+
Molecular Weight468.61 g/mol
Exact Mass468.08
IUPAC Name5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1
InChIInChI=1S/C18H22N5O4S3/c1-11(2)16-10-12(3)9-13(4)23(16)14-5-7-15(8-6-14)30(26,27)22-17-20-21-18(28-17)29(19,24)25/h5-11H,1-4H3,(H,20,22)(H2,19,24,25)/q+1
InChIKeyPNGNVUOPWWBBSY-UHFFFAOYSA-N
XLogP2.00
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11261583) is 5-[[4-(2,4-dimethyl-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-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.
What is the InChIKey of 5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is PNGNVUOPWWBBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N5O4S3/c1-11(2)16-10-12(3)9-13(4)23(16)14-5-7-15(8-6-14)30(26,27)22-17-20-21-18(28-17)29(19,24)25/h5-11H,1-4H3,(H,20,22)(H2,19,24,25)/q+1.
What are the key properties of 5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 468.61 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11261583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).