4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C12H15N3O3S2 — CID 106261423

IUPAC4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1
InChIInChI=1S/C12H15N3O3S2/c1-8(2)7-11-13-14-12(19-11)15-20(17,18)10-5-3-9(16)4-6-10/h3-6,8,16H,7H2,1-2H3,(H,14,15)
InChIKeyACXXIODESQUXLN-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.24
Rot. Bonds5

About 4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 106261423) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID106261423
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1
InChIInChI=1S/C12H15N3O3S2/c1-8(2)7-11-13-14-12(19-11)15-20(17,18)10-5-3-9(16)4-6-10/h3-6,8,16H,7H2,1-2H3,(H,14,15)
InChIKeyACXXIODESQUXLN-UHFFFAOYSA-N
XLogP2.24
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 697506
4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 103740834
3-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 20983490
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35539045
3-amino-5-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 106259695
2,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 19258297
5-(aminomethyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]thiophene-3-sulfonamide
CID 106262509
4-[(4-chlorophenyl)sulfamoyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24647706
5-(hydroxymethyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-sulfonamide
CID 106262624
2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 103740851
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
3-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-sulfonamide
CID 106261994

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 106261423) is 4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is CC(C)Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1.
What is the InChIKey of 4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is ACXXIODESQUXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-8(2)7-11-13-14-12(19-11)15-20(17,18)10-5-3-9(16)4-6-10/h3-6,8,16H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 313.40 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 106261423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).