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

C15H20F2N2O3S — CID 129378503

IUPACN-[[(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
SMILESCc1cc(S(=O)(=O)NC[C@H]2CN3CCC[C@H]3CO2)c(F)cc1F
InChIInChI=1S/C15H20F2N2O3S/c1-10-5-15(14(17)6-13(10)16)23(20,21)18-7-12-8-19-4-2-3-11(19)9-22-12/h5-6,11-12,18H,2-4,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyGHJKUMHBHLERJO-RYUDHWBXSA-N
MW346.40 g/mol
LogP1.41
Rot. Bonds4

About 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

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 (PubChem CID 129378503) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID129378503
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC NameN-[[(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
SMILESCc1cc(S(=O)(=O)NC[C@H]2CN3CCC[C@H]3CO2)c(F)cc1F
InChIInChI=1S/C15H20F2N2O3S/c1-10-5-15(14(17)6-13(10)16)23(20,21)18-7-12-8-19-4-2-3-11(19)9-22-12/h5-6,11-12,18H,2-4,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyGHJKUMHBHLERJO-RYUDHWBXSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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CID 97459919
(4aR,7aS)-6-(3-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510563
[4-(4-Fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]methanamine
CID 24262633
2-fluoro-5-methyl-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]benzenesulfonamide
CID 39656762
2-fluoro-5-methyl-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]benzenesulfonamide
CID 39656763
[(2S)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]methanamine
CID 42252896
[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]methanamine
CID 42252900
2-fluoro-5-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]benzenesulfonamide
CID 42960735
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 51330960
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 56065211
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CID 60268563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(S(=O)(=O)NC[C@H]2CN3CCC[C@H]3CO2)c(F)cc1F.
What is the InChIKey of 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?
The InChIKey is GHJKUMHBHLERJO-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20F2N2O3S/c1-10-5-15(14(17)6-13(10)16)23(20,21)18-7-12-8-19-4-2-3-11(19)9-22-12/h5-6,11-12,18H,2-4,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 346.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129378503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).