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

C17H24F2N2O3S — CID 154818469

IUPACN-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide
SMILESCC(C)[C@@H]1CN2C[C@@H](NS(=O)(=O)Cc3ccc(F)cc3F)C[C@H]2CO1
InChIInChI=1S/C17H24F2N2O3S/c1-11(2)17-8-21-7-14(6-15(21)9-24-17)20-25(22,23)10-12-3-4-13(18)5-16(12)19/h3-5,11,14-15,17,20H,6-10H2,1-2H3/t14-,15-,17-/m0/s1
InChIKeyZPALQTZNRMIXFH-ZOBUZTSGSA-N
MW374.45 g/mol
LogP1.88
Rot. Bonds5

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

N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide (PubChem CID 154818469) has the molecular formula C17H24F2N2O3S and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[(3R,7S,8aS)-3-propan-2-yl-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-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide
PubChem CID154818469
Molecular FormulaC17H24F2N2O3S
Molecular Weight374.45 g/mol
Exact Mass374.15
IUPAC NameN-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide
SMILESCC(C)[C@@H]1CN2C[C@@H](NS(=O)(=O)Cc3ccc(F)cc3F)C[C@H]2CO1
InChIInChI=1S/C17H24F2N2O3S/c1-11(2)17-8-21-7-14(6-15(21)9-24-17)20-25(22,23)10-12-3-4-13(18)5-16(12)19/h3-5,11,14-15,17,20H,6-10H2,1-2H3/t14-,15-,17-/m0/s1
InChIKeyZPALQTZNRMIXFH-ZOBUZTSGSA-N
XLogP1.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459967
N-[[(3S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459980
N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 97461785
N-[[(3S,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459979
(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
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine
CID 73672651
2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine
CID 123607002
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-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]methanesulfonamide
CID 40061342
1-(4-fluorophenyl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]methanesulfonamide
CID 40061344
1-(4-fluorophenyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]methanesulfonamide
CID 42958066
1-(4-fluorophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)methanesulfonamide
CID 51339738

Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,8aS)-3-propan-2-yl-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-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide (CID 154818469) is N-[(3R,7S,8aS)-3-propan-2-yl-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-[(3R,7S,8aS)-3-propan-2-yl-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-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide is CC(C)[C@@H]1CN2C[C@@H](NS(=O)(=O)Cc3ccc(F)cc3F)C[C@H]2CO1.
What is the InChIKey of N-[(3R,7S,8aS)-3-propan-2-yl-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 ZPALQTZNRMIXFH-ZOBUZTSGSA-N. The full InChI is InChI=1S/C17H24F2N2O3S/c1-11(2)17-8-21-7-14(6-15(21)9-24-17)20-25(22,23)10-12-3-4-13(18)5-16(12)19/h3-5,11,14-15,17,20H,6-10H2,1-2H3/t14-,15-,17-/m0/s1.
What are the key properties of N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(2,4-difluorophenyl)methanesulfonamide?
N-[(3R,7S,8aS)-3-propan-2-yl-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 374.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,8aS)-3-propan-2-yl-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 154818469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).