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

C20H21N3O3S — CID 155503424

IUPACN-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N[C@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)c1
InChIInChI=1S/C20H21N3O3S/c21-11-15-5-4-8-19(9-15)27(24,25)22-17-10-18-14-26-20(13-23(18)12-17)16-6-2-1-3-7-16/h1-9,17-18,20,22H,10,12-14H2/t17-,18-,20+/m0/s1
InChIKeyJIWBXPOQLMCUFV-CMKODMSKSA-N
MW383.47 g/mol
LogP2.05
Rot. Bonds4

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

N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide (PubChem CID 155503424) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide
PubChem CID155503424
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N[C@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)c1
InChIInChI=1S/C20H21N3O3S/c21-11-15-5-4-8-19(9-15)27(24,25)22-17-10-18-14-26-20(13-23(18)12-17)16-6-2-1-3-7-16/h1-9,17-18,20,22H,10,12-14H2/t17-,18-,20+/m0/s1
InChIKeyJIWBXPOQLMCUFV-CMKODMSKSA-N
XLogP2.05
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,4-dimethylbenzenesulfonamide
CID 155916516
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 155495376
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzamide
CID 155501366
cis-(1R,3S)-3-[(3-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321518
3-cyano-N-(oxolan-3-yl)benzenesulfonamide
CID 80714272
methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
CID 50961515
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 154821589
N-[3-[[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]sulfamoyl]phenyl]acetamide
CID 154815823
3-cyano-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 24651396
3-cyano-N-(4-methylcycloheptyl)benzenesulfonamide
CID 102794968
3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 94764478
3-[(2S)-oxiran-2-yl]benzonitrile
CID 53471231

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide (CID 155503424) is N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)N[C@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)c1.
What is the InChIKey of N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide?
The InChIKey is JIWBXPOQLMCUFV-CMKODMSKSA-N. The full InChI is InChI=1S/C20H21N3O3S/c21-11-15-5-4-8-19(9-15)27(24,25)22-17-10-18-14-26-20(13-23(18)12-17)16-6-2-1-3-7-16/h1-9,17-18,20,22H,10,12-14H2/t17-,18-,20+/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide?
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 155503424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).