5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide

C15H18N4O5S2 — CID 166393111

IUPAC5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide
SMILESCC(C)(C)c1[nH]cnc1S(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)CC(=O)N2
InChIInChI=1S/C15H18N4O5S2/c1-15(2,3)13-14(17-8-16-13)26(23,24)19-9-4-5-10-11(6-9)25(21,22)7-12(20)18-10/h4-6,8,19H,7H2,1-3H3,(H,16,17)(H,18,20)
InChIKeyDIVOGPMHWAXLFT-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.23
Rot. Bonds3

About 5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide

5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide (PubChem CID 166393111) has the molecular formula C15H18N4O5S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide
PubChem CID166393111
Molecular FormulaC15H18N4O5S2
Molecular Weight398.47 g/mol
Exact Mass398.07
IUPAC Name5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide
SMILESCC(C)(C)c1[nH]cnc1S(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)CC(=O)N2
InChIInChI=1S/C15H18N4O5S2/c1-15(2,3)13-14(17-8-16-13)26(23,24)19-9-4-5-10-11(6-9)25(21,22)7-12(20)18-10/h4-6,8,19H,7H2,1-3H3,(H,16,17)(H,18,20)
InChIKeyDIVOGPMHWAXLFT-UHFFFAOYSA-N
XLogP1.23
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide?
The IUPAC name of 5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide (CID 166393111) is 5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide.
What is the SMILES notation for 5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide?
The canonical SMILES for 5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide is CC(C)(C)c1[nH]cnc1S(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)CC(=O)N2.
What is the InChIKey of 5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide?
The InChIKey is DIVOGPMHWAXLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S2/c1-15(2,3)13-14(17-8-16-13)26(23,24)19-9-4-5-10-11(6-9)25(21,22)7-12(20)18-10/h4-6,8,19H,7H2,1-3H3,(H,16,17)(H,18,20).
What are the key properties of 5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide?
5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide has a molecular weight of 398.47 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)-1H-imidazole-4-sulfonamide is sourced from PubChem (CID 166393111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).