3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide

C14H25N3O4S — CID 167416245

IUPAC3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCC(C)NS(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C14H25N3O4S/c1-9(2)16-22(19,20)17-12(18)14-8-6-7-10(14)11(15-21-14)13(3,4)5/h9-10,16H,6-8H2,1-5H3,(H,17,18)
InChIKeySVRBZWUVUAAYCU-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.32
Rot. Bonds4

About 3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide

3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (PubChem CID 167416245) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
PubChem CID167416245
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Name3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCC(C)NS(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C14H25N3O4S/c1-9(2)16-22(19,20)17-12(18)14-8-6-7-10(14)11(15-21-14)13(3,4)5/h9-10,16H,6-8H2,1-5H3,(H,17,18)
InChIKeySVRBZWUVUAAYCU-UHFFFAOYSA-N
XLogP1.32
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The IUPAC name of 3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (CID 167416245) is 3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is CC(C)NS(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2.
What is the InChIKey of 3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The InChIKey is SVRBZWUVUAAYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-9(2)16-22(19,20)17-12(18)14-8-6-7-10(14)11(15-21-14)13(3,4)5/h9-10,16H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is sourced from PubChem (CID 167416245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).