(4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C13H16F2N2O3S — CID 120778344

IUPAC(4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCc1cc(F)c(S(=O)(=O)N2CCO[C@H]3CNC[C@H]32)cc1F
InChIInChI=1S/C13H16F2N2O3S/c1-8-4-10(15)13(5-9(8)14)21(18,19)17-2-3-20-12-7-16-6-11(12)17/h4-5,11-12,16H,2-3,6-7H2,1H3/t11-,12+/m1/s1
InChIKeyIVGFWUXEXBMTJL-NEPJUHHUSA-N
MW318.35 g/mol
LogP0.63
Rot. Bonds2

About (4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 120778344) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.35 g/mol. Its IUPAC name is (4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID120778344
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name(4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCc1cc(F)c(S(=O)(=O)N2CCO[C@H]3CNC[C@H]32)cc1F
InChIInChI=1S/C13H16F2N2O3S/c1-8-4-10(15)13(5-9(8)14)21(18,19)17-2-3-20-12-7-16-6-11(12)17/h4-5,11-12,16H,2-3,6-7H2,1H3/t11-,12+/m1/s1
InChIKeyIVGFWUXEXBMTJL-NEPJUHHUSA-N
XLogP0.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-((4-Fluoro-3-methylphenyl)sulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 44116890
4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510555
(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-[[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510567
4-Tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 44116841
3-fluoro-4-methyl-N-(1-morpholin-4-ylpropan-2-yl)benzenesulfonamide
CID 45822451
N-[rac-(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide
CID 122565387
N-[rac-(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 131896092
8-[4-(Trifluoromethyl)phenyl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 59565076
4-[4-(Trifluoromethyl)phenyl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 89931865
8-(2-Fluoro-4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 91344665
8-(4-Fluoro-2-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 167011877

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 120778344) is (4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is Cc1cc(F)c(S(=O)(=O)N2CCO[C@H]3CNC[C@H]32)cc1F.
What is the InChIKey of (4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is IVGFWUXEXBMTJL-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c1-8-4-10(15)13(5-9(8)14)21(18,19)17-2-3-20-12-7-16-6-11(12)17/h4-5,11-12,16H,2-3,6-7H2,1H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 318.35 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 120778344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).