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

C15H20F2N2O3S — CID 155507856

IUPACN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide
SMILESC[C@H]1CN2C[C@H](NS(=O)(=O)Cc3ccc(F)cc3F)C[C@H]2CO1
InChIInChI=1S/C15H20F2N2O3S/c1-10-6-19-7-13(5-14(19)8-22-10)18-23(20,21)9-11-2-3-12(16)4-15(11)17/h2-4,10,13-14,18H,5-9H2,1H3/t10-,13+,14-/m0/s1
InChIKeyFFOFHOAMBKNTHD-GDLCADMTSA-N
MW346.40 g/mol
LogP1.25
Rot. Bonds4

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

N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide (PubChem CID 155507856) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide
PubChem CID155507856
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC NameN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide
SMILESC[C@H]1CN2C[C@H](NS(=O)(=O)Cc3ccc(F)cc3F)C[C@H]2CO1
InChIInChI=1S/C15H20F2N2O3S/c1-10-6-19-7-13(5-14(19)8-22-10)18-23(20,21)9-11-2-3-12(16)4-15(11)17/h2-4,10,13-14,18H,5-9H2,1H3/t10-,13+,14-/m0/s1
InChIKeyFFOFHOAMBKNTHD-GDLCADMTSA-N
XLogP1.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine
CID 73672650
2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine
CID 123626319
1-(4-fluorophenyl)-N-[(4S)-4-methoxypyrrolidin-3-yl]methanesulfonamide
CID 43597214
1-(4-fluorophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)methanesulfonamide
CID 51339738
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-1-(3-fluorophenyl)methanesulfonamide
CID 53602049
1-(3-fluorophenyl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]methanesulfonamide
CID 56804341
1-(2-fluorophenyl)-N-[1-(2-methoxyethyl)piperidin-3-yl]methanesulfonamide
CID 60268223
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
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluorobenzenesulfonamide
CID 78986277
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-fluorobenzenesulfonamide
CID 78986279
1-(2,4-difluorophenyl)-N-[(1R*,5R*,6S*,7R*)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]hept-6-yl]methanesulfonamide
CID 91785824
1-(4-fluorophenyl)-N-[rel-(3S,4S)-4-methoxy-3-pyrrolidinyl]methanesulfonamide dihydrochloride
CID 93212684

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide?
The IUPAC name of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide (CID 155507856) is N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide is C[C@H]1CN2C[C@H](NS(=O)(=O)Cc3ccc(F)cc3F)C[C@H]2CO1.
What is the InChIKey of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide?
The InChIKey is FFOFHOAMBKNTHD-GDLCADMTSA-N. The full InChI is InChI=1S/C15H20F2N2O3S/c1-10-6-19-7-13(5-14(19)8-22-10)18-23(20,21)9-11-2-3-12(16)4-15(11)17/h2-4,10,13-14,18H,5-9H2,1H3/t10-,13+,14-/m0/s1.
What are the key properties of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide?
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide has a molecular weight of 346.40 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide is sourced from PubChem (CID 155507856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).