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

C16H18ClN5O7S3 — CID 24995859

IUPAC5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C16H18N5O4S3.ClO3/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/h4-9H,1-3H3,(H,18,20)(H2,17,22,23);/q+1;-1
InChIKeyQKVSMFHASFIELM-UHFFFAOYSA-N
MW524.00 g/mol
LogP-2.38
Rot. Bonds5

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

5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate (PubChem CID 24995859) has the molecular formula C16H18ClN5O7S3 and a molecular weight of 524.00 g/mol. Its IUPAC name is 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate.

Molecular Properties

Compound Name5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate
PubChem CID24995859
Molecular FormulaC16H18ClN5O7S3
Molecular Weight524.00 g/mol
Exact Mass523.01
IUPAC Name5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C16H18N5O4S3.ClO3/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/h4-9H,1-3H3,(H,18,20)(H2,17,22,23);/q+1;-1
InChIKeyQKVSMFHASFIELM-UHFFFAOYSA-N
XLogP-2.38
TPSA205.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate?
The IUPAC name of 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate (CID 24995859) is 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate.
What is the SMILES notation for 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate?
The canonical SMILES for 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate is Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+2]([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 chlorate?
The InChIKey is QKVSMFHASFIELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N5O4S3.ClO3/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/h4-9H,1-3H3,(H,18,20)(H2,17,22,23);/q+1;-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 chlorate?
5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate has a molecular weight of 524.00 g/mol, XLogP of -2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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 chlorate is sourced from PubChem (CID 24995859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).