2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide

C9H10N4O4S3 — CID 58302562

IUPAC2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide
SMILESCc1cc(S(N)(=O)=O)ccc1S(=O)(=O)Nc1nncs1
InChIInChI=1S/C9H10N4O4S3/c1-6-4-7(19(10,14)15)2-3-8(6)20(16,17)13-9-12-11-5-18-9/h2-5H,1H3,(H,12,13)(H2,10,14,15)
InChIKeyYERUSZHEMRFGIN-UHFFFAOYSA-N
MW334.40 g/mol
LogP0.29
Rot. Bonds4

About 2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide

2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide (PubChem CID 58302562) has the molecular formula C9H10N4O4S3 and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide
PubChem CID58302562
Molecular FormulaC9H10N4O4S3
Molecular Weight334.40 g/mol
Exact Mass333.99
IUPAC Name2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide
SMILESCc1cc(S(N)(=O)=O)ccc1S(=O)(=O)Nc1nncs1
InChIInChI=1S/C9H10N4O4S3/c1-6-4-7(19(10,14)15)2-3-8(6)20(16,17)13-9-12-11-5-18-9/h2-5H,1H3,(H,12,13)(H2,10,14,15)
InChIKeyYERUSZHEMRFGIN-UHFFFAOYSA-N
XLogP0.29
TPSA132.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide
CID 123850720
4-chloro-2-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 75389571
2-chloro-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 75389570
5-(aminomethyl)-3-bromo-2-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081247
4-bromo-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 5049984
methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate
CID 29031266
4-(aminomethyl)-2-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081250
4-(ethylamino)-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 62162452
2,5-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25044343
3-amino-5-chloro-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 28529159
5-bromo-2-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 60824545
3-chloro-4-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 163351568

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide?
The IUPAC name of 2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide (CID 58302562) is 2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide.
What is the SMILES notation for 2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide?
The canonical SMILES for 2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide is Cc1cc(S(N)(=O)=O)ccc1S(=O)(=O)Nc1nncs1.
What is the InChIKey of 2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide?
The InChIKey is YERUSZHEMRFGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S3/c1-6-4-7(19(10,14)15)2-3-8(6)20(16,17)13-9-12-11-5-18-9/h2-5H,1H3,(H,12,13)(H2,10,14,15).
What are the key properties of 2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide?
2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide has a molecular weight of 334.40 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide is sourced from PubChem (CID 58302562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).