5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C12H16N4O4S3 — CID 11632228

IUPAC5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H16N4O4S3/c1-12(2,3)8-4-6-9(7-5-8)23(19,20)16-10-14-15-11(21-10)22(13,17)18/h4-7H,1-3H3,(H,14,16)(H2,13,17,18)
InChIKeyXJTLHCNJZZEQCS-UHFFFAOYSA-N
MW376.49 g/mol
LogP1.28
Rot. Bonds4

About 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11632228) has the molecular formula C12H16N4O4S3 and a molecular weight of 376.49 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11632228
Molecular FormulaC12H16N4O4S3
Molecular Weight376.49 g/mol
Exact Mass376.03
IUPAC Name5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H16N4O4S3/c1-12(2,3)8-4-6-9(7-5-8)23(19,20)16-10-14-15-11(21-10)22(13,17)18/h4-7H,1-3H3,(H,14,16)(H2,13,17,18)
InChIKeyXJTLHCNJZZEQCS-UHFFFAOYSA-N
XLogP1.28
TPSA132.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11632228) is 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is XJTLHCNJZZEQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S3/c1-12(2,3)8-4-6-9(7-5-8)23(19,20)16-10-14-15-11(21-10)22(13,17)18/h4-7H,1-3H3,(H,14,16)(H2,13,17,18).
What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 376.49 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11632228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).