2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide

C9H11N3O5S3 — CID 123850720

IUPAC2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide
SMILESCc1cc(S(O)(O)O)ccc1S(=O)(=O)Nc1nncs1
InChIInChI=1S/C9H11N3O5S3/c1-6-4-7(20(15,16)17)2-3-8(6)19(13,14)12-9-11-10-5-18-9/h2-5,15-17H,1H3,(H,11,12)
InChIKeyXORXJRUDFPUDMA-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.23
Rot. Bonds4

About 2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide

2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide (PubChem CID 123850720) has the molecular formula C9H11N3O5S3 and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide
PubChem CID123850720
Molecular FormulaC9H11N3O5S3
Molecular Weight337.40 g/mol
Exact Mass336.99
IUPAC Name2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide
SMILESCc1cc(S(O)(O)O)ccc1S(=O)(=O)Nc1nncs1
InChIInChI=1S/C9H11N3O5S3/c1-6-4-7(20(15,16)17)2-3-8(6)19(13,14)12-9-11-10-5-18-9/h2-5,15-17H,1H3,(H,11,12)
InChIKeyXORXJRUDFPUDMA-UHFFFAOYSA-N
XLogP2.23
TPSA132.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-1-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-disulfonamide
CID 58302562
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
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-(ethylamino)-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 62162452
5-(aminomethyl)-3-bromo-2-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081247
2,5-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25044343
4-(ethylaminomethyl)-2-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081280
4-(aminomethyl)-2-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081250
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-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide (CID 123850720) is 2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide is Cc1cc(S(O)(O)O)ccc1S(=O)(=O)Nc1nncs1.
What is the InChIKey of 2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide?
The InChIKey is XORXJRUDFPUDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5S3/c1-6-4-7(20(15,16)17)2-3-8(6)19(13,14)12-9-11-10-5-18-9/h2-5,15-17H,1H3,(H,11,12).
What are the key properties of 2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide?
2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide has a molecular weight of 337.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1,3,4-thiadiazol-2-yl)-4-(trihydroxy-λ4-sulfanyl)benzenesulfonamide is sourced from PubChem (CID 123850720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).