N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide

C17H23FN2O3S — CID 154821645

IUPACN-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)N[C@@H]1C[C@H]2CO[C@H](C3CC3)CN2C1
InChIInChI=1S/C17H23FN2O3S/c18-14-5-1-12(2-6-14)11-24(21,22)19-15-7-16-10-23-17(13-3-4-13)9-20(16)8-15/h1-2,5-6,13,15-17,19H,3-4,7-11H2/t15-,16+,17+/m1/s1
InChIKeyZYMFLLOUNDFENJ-IKGGRYGDSA-N
MW354.45 g/mol
LogP1.50
Rot. Bonds5

About N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide

N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 154821645) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
PubChem CID154821645
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC NameN-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)N[C@@H]1C[C@H]2CO[C@H](C3CC3)CN2C1
InChIInChI=1S/C17H23FN2O3S/c18-14-5-1-12(2-6-14)11-24(21,22)19-15-7-16-10-23-17(13-3-4-13)9-20(16)8-15/h1-2,5-6,13,15-17,19H,3-4,7-11H2/t15-,16+,17+/m1/s1
InChIKeyZYMFLLOUNDFENJ-IKGGRYGDSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(3R)-3-amino-4-(2-fluorophenyl)butyl]morpholin-3-yl]methyl]cyclopropanesulfonamide
CID 59763302
(2R,3S,5R)-5-(1-cyclopropylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 90127939
1-(4-fluorophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)methanesulfonamide
CID 51339738
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide
CID 71973908
1-(2,4-difluorophenyl)-N-[(1R*,5R*,6S*,7R*)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]hept-6-yl]methanesulfonamide
CID 91785824
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,4-difluoro-5-methylbenzenesulfonamide
CID 97022473
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,4-difluoro-5-methylbenzenesulfonamide
CID 97022474
N-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}(3-fluorophenyl)methanesulfonamide
CID 110197905
1-(4-fluorophenyl)-N-(4-methyl-2-morpholin-4-ylpentyl)methanesulfonamide
CID 110403334
(4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 120778330
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,4-difluoro-5-methylbenzenesulfonamide
CID 129378503
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,4-difluoro-5-methylbenzenesulfonamide
CID 129378504

Frequently Asked Questions

What is the IUPAC name of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide (CID 154821645) is N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide is O=S(=O)(Cc1ccc(F)cc1)N[C@@H]1C[C@H]2CO[C@H](C3CC3)CN2C1.
What is the InChIKey of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is ZYMFLLOUNDFENJ-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c18-14-5-1-12(2-6-14)11-24(21,22)19-15-7-16-10-23-17(13-3-4-13)9-20(16)8-15/h1-2,5-6,13,15-17,19H,3-4,7-11H2/t15-,16+,17+/m1/s1.
What are the key properties of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 354.45 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 154821645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).