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

C19H28N2O3S — CID 155500727

IUPACN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)cc1
InChIInChI=1S/C19H28N2O3S/c1-13(2)14-5-7-18(8-6-14)25(22,23)20-16-9-17-12-24-19(15-3-4-15)11-21(17)10-16/h5-8,13,15-17,19-20H,3-4,9-12H2,1-2H3/t16-,17-,19+/m0/s1
InChIKeyWADPUJYLNQGJSP-JENIJYKNSA-N
MW364.51 g/mol
LogP2.34
Rot. Bonds5

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

N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 155500727) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID155500727
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC NameN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)cc1
InChIInChI=1S/C19H28N2O3S/c1-13(2)14-5-7-18(8-6-14)25(22,23)20-16-9-17-12-24-19(15-3-4-15)11-21(17)10-16/h5-8,13,15-17,19-20H,3-4,9-12H2,1-2H3/t16-,17-,19+/m0/s1
InChIKeyWADPUJYLNQGJSP-JENIJYKNSA-N
XLogP2.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3S,3aR,7aR)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
CID 97459919
1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
CID 97459923
(4aS,7aR)-4-methyl-6-(3-propan-2-ylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 137982688
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
2-fluoro-4-methyl-N-[rac-(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]hept-6-yl]benzenesulfonamide
CID 91794132
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
(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460284
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
2-((3S,7S,8aS)-7-{[(3-fluoro-4-methylphenyl)sulfonyl]amino}hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N,N-dimethylacetamide
CID 145928380
4-fluoro-N-[(3S,7S,8aS)-3-isopropylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methylbenzenesulfonamide
CID 145938009

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide (CID 155500727) is N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)cc1.
What is the InChIKey of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is WADPUJYLNQGJSP-JENIJYKNSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-13(2)14-5-7-18(8-6-14)25(22,23)20-16-9-17-12-24-19(15-3-4-15)11-21(17)10-16/h5-8,13,15-17,19-20H,3-4,9-12H2,1-2H3/t16-,17-,19+/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide?
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 364.51 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 155500727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).