5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide

C20H20F2N2O3S2 — CID 67526138

IUPAC5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cc(C(C)(F)F)on3)s2)[C@@]1(C)c1ccccc1
InChIInChI=1S/C20H20F2N2O3S2/c1-12-18(19(12,2)13-7-5-4-6-8-13)24-29(25,26)17-10-9-15(28-17)14-11-16(27-23-14)20(3,21)22/h4-12,18,24H,1-3H3/t12-,18-,19+/m0/s1
InChIKeyGWFFMFYNRYRHKA-YXKWSERDSA-N
MW438.52 g/mol
LogP4.77
Rot. Bonds6

About 5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide

5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide (PubChem CID 67526138) has the molecular formula C20H20F2N2O3S2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide
PubChem CID67526138
Molecular FormulaC20H20F2N2O3S2
Molecular Weight438.52 g/mol
Exact Mass438.09
IUPAC Name5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cc(C(C)(F)F)on3)s2)[C@@]1(C)c1ccccc1
InChIInChI=1S/C20H20F2N2O3S2/c1-12-18(19(12,2)13-7-5-4-6-8-13)24-29(25,26)17-10-9-15(28-17)14-11-16(27-23-14)20(3,21)22/h4-12,18,24H,1-3H3/t12-,18-,19+/m0/s1
InChIKeyGWFFMFYNRYRHKA-YXKWSERDSA-N
XLogP4.77
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide (CID 67526138) is 5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide is C[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cc(C(C)(F)F)on3)s2)[C@@]1(C)c1ccccc1.
What is the InChIKey of 5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The InChIKey is GWFFMFYNRYRHKA-YXKWSERDSA-N. The full InChI is InChI=1S/C20H20F2N2O3S2/c1-12-18(19(12,2)13-7-5-4-6-8-13)24-29(25,26)17-10-9-15(28-17)14-11-16(27-23-14)20(3,21)22/h4-12,18,24H,1-3H3/t12-,18-,19+/m0/s1.
What are the key properties of 5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide has a molecular weight of 438.52 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67526138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).