cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate

C24H26F2N2O5S2 — CID 59692326

About cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate

cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate (PubChem CID 59692326) has the molecular formula C24H26F2N2O5S2 and a molecular weight of 524.61 g/mol. Its IUPAC name is cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate
• PubChem CID: 59692326
• Molecular Formula: C24H26F2N2O5S2
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.13
• IUPAC Name: cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate
• SMILES: C[C@H]1C(c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(C)(F)F)on2)s1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H26F2N2O5S2/c1-14-20(15-9-7-6-8-10-15)24(14,21(29)32-22(2,3)4)28-35(30,31)19-12-11-17(34-19)16-13-18(33-27-16)23(5,25)26/h6-14,20,28H,1-5H3/t14-,20?,24-/m0/s1
• InChIKey: UNCPDEMBZWIVIE-SNTXLDCLSA-N
• XLogP: 5.31
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?

The IUPAC name of cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate (CID 59692326) is cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?

The canonical SMILES for cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate is C[C@H]1C(c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(C)(F)F)on2)s1)C(=O)OC(C)(C)C.

What is the InChIKey of cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?

The InChIKey is UNCPDEMBZWIVIE-SNTXLDCLSA-N. The full InChI is InChI=1S/C24H26F2N2O5S2/c1-14-20(15-9-7-6-8-10-15)24(14,21(29)32-22(2,3)4)28-35(30,31)19-12-11-17(34-19)16-13-18(33-27-16)23(5,25)26/h6-14,20,28H,1-5H3/t14-,20?,24-/m0/s1.

What are the key properties of cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?

cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59692326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).