1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide

C17H22F2N2O3S — CID 91785824

IUPAC1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1F)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1
InChIInChI=1S/C17H22F2N2O3S/c18-12-4-3-11(14(19)9-12)10-25(22,23)20-15-13-5-8-24-17(13)16(15)21-6-1-2-7-21/h3-4,9,13,15-17,20H,1-2,5-8,10H2/t13-,15+,16-,17-/m1/s1
InChIKeyJSXDELZYCAEZGK-XLNGHYISSA-N
MW372.44 g/mol
LogP1.64
Rot. Bonds5

About 1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide

1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide (PubChem CID 91785824) has the molecular formula C17H22F2N2O3S and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide
PubChem CID91785824
Molecular FormulaC17H22F2N2O3S
Molecular Weight372.44 g/mol
Exact Mass372.13
IUPAC Name1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1F)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1
InChIInChI=1S/C17H22F2N2O3S/c18-12-4-3-11(14(19)9-12)10-25(22,23)20-15-13-5-8-24-17(13)16(15)21-6-1-2-7-21/h3-4,9,13,15-17,20H,1-2,5-8,10H2/t13-,15+,16-,17-/m1/s1
InChIKeyJSXDELZYCAEZGK-XLNGHYISSA-N
XLogP1.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[rac-7-(dimethylamino)-2-oxabicyclo[3.2.0]hept-6-yl]-2,4,5-trifluorobenzenesulfonamide
CID 91784040
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 66195183
N-[rac-(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]hept-7-yl]-1-(4-fluorophenyl)methanesulfonamide
CID 91785570
2-fluoro-4-methyl-N-[rac-(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]hept-6-yl]benzenesulfonamide
CID 91794132
1-(4-fluorophenyl)-N-[rac-(3R,4R)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]methanesulfonamide
CID 122569208
1-(2,4-difluorophenyl)-N-[(3R,7S,8aS)-3-isopropylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]methanesulfonamide
CID 154818469
N-[(3R,7R,8aS)-3-cyclopropylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
CID 154821645
1-(2-fluorophenyl)-N-[(3R,7S,8aS)-3-isopropylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]methanesulfonamide
CID 154822953
1-(2,4-difluorophenyl)-N-[(3S,7R,8aS)-3-methylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]methanesulfonamide formate
CID 155507856
1-(4-fluorophenyl)-N-(4-pyrrolidin-1-yloxolan-3-yl)methanesulfonamide
CID 168456760
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-phenylethanesulfonamide
CID 66195749
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-1-phenylmethanesulfonamide
CID 66197117

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide (CID 91785824) is 1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide is O=S(=O)(Cc1ccc(F)cc1F)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide?
The InChIKey is JSXDELZYCAEZGK-XLNGHYISSA-N. The full InChI is InChI=1S/C17H22F2N2O3S/c18-12-4-3-11(14(19)9-12)10-25(22,23)20-15-13-5-8-24-17(13)16(15)21-6-1-2-7-21/h3-4,9,13,15-17,20H,1-2,5-8,10H2/t13-,15+,16-,17-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide?
1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide has a molecular weight of 372.44 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide is sourced from PubChem (CID 91785824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).