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

C16H18ClN5O8S3 — CID 10650115

IUPAC5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H18N5O4S3.ClHO4/c1-10-8-11(2)21(12(3)9-10)13-4-6-14(7-5-13)28(24,25)20-15-18-19-16(26-15)27(17,22)23;2-1(3,4)5/h4-9H,1-3H3,(H,18,20)(H2,17,22,23);(H,2,3,4,5)/q+1;/p-1
InChIKeyMSBZCXRRCQFTEW-UHFFFAOYSA-M
MW540.00 g/mol
LogP-3.57
Rot. Bonds5

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

5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate (PubChem CID 10650115) has the molecular formula C16H18ClN5O8S3 and a molecular weight of 540.00 g/mol. Its IUPAC name is 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate.

Molecular Properties

Compound Name5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
PubChem CID10650115
Molecular FormulaC16H18ClN5O8S3
Molecular Weight540.00 g/mol
Exact Mass539.00
IUPAC Name5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H18N5O4S3.ClHO4/c1-10-8-11(2)21(12(3)9-10)13-4-6-14(7-5-13)28(24,25)20-15-18-19-16(26-15)27(17,22)23;2-1(3,4)5/h4-9H,1-3H3,(H,18,20)(H2,17,22,23);(H,2,3,4,5)/q+1;/p-1
InChIKeyMSBZCXRRCQFTEW-UHFFFAOYSA-M
XLogP-3.57
TPSA228.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.00
LogP ≤ 5-3.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate 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-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?
The IUPAC name of 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate (CID 10650115) is 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate.
What is the SMILES notation for 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?
The canonical SMILES for 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate is Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?
The InChIKey is MSBZCXRRCQFTEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N5O4S3.ClHO4/c1-10-8-11(2)21(12(3)9-10)13-4-6-14(7-5-13)28(24,25)20-15-18-19-16(26-15)27(17,22)23;2-1(3,4)5/h4-9H,1-3H3,(H,18,20)(H2,17,22,23);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?
5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate has a molecular weight of 540.00 g/mol, XLogP of -3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate is sourced from PubChem (CID 10650115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).