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

C16H18N5O4S3+ — CID 10343149

IUPAC5-[[4-(2,4,6-trimethylpyridin-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)c1
InChIInChI=1S/C16H18N5O4S3/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/h4-9H,1-3H3,(H,18,20)(H2,17,22,23)/q+1
InChIKeySTDKUMSDTHTDBM-UHFFFAOYSA-N
MW440.55 g/mol
LogP1.19
Rot. Bonds5

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

5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 10343149) has the molecular formula C16H18N5O4S3+ and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID10343149
Molecular FormulaC16H18N5O4S3+
Molecular Weight440.55 g/mol
Exact Mass440.05
IUPAC Name5-[[4-(2,4,6-trimethylpyridin-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)c1
InChIInChI=1S/C16H18N5O4S3/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/h4-9H,1-3H3,(H,18,20)(H2,17,22,23)/q+1
InChIKeySTDKUMSDTHTDBM-UHFFFAOYSA-N
XLogP1.19
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.19
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-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 10343149) is 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2,4,6-trimethylpyridin-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)c1.
What is the InChIKey of 5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is STDKUMSDTHTDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N5O4S3/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/h4-9H,1-3H3,(H,18,20)(H2,17,22,23)/q+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?
5-[[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 440.55 g/mol, XLogP of 1.19, 5 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-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 10343149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).