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

C21H26N2O3S — CID 155916516

IUPACN-[(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
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)cc1C
InChIInChI=1S/C21H26N2O3S/c1-15-8-9-20(10-16(15)2)27(24,25)22-18-11-19-14-26-21(13-23(19)12-18)17-6-4-3-5-7-17/h3-10,18-19,21-22H,11-14H2,1-2H3/t18-,19+,21-/m1/s1
InChIKeyZPNXNJPWEXCBSM-SVFBPWRDSA-N
MW386.52 g/mol
LogP2.80
Rot. Bonds4

About 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

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 (PubChem CID 155916516) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155916516
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[(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
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)cc1C
InChIInChI=1S/C21H26N2O3S/c1-15-8-9-20(10-16(15)2)27(24,25)22-18-11-19-14-26-21(13-23(19)12-18)17-6-4-3-5-7-17/h3-10,18-19,21-22H,11-14H2,1-2H3/t18-,19+,21-/m1/s1
InChIKeyZPNXNJPWEXCBSM-SVFBPWRDSA-N
XLogP2.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 154821183
(3S,7R,8aS)-N-cyclopentyl-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 155505223
(3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-yl]-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 155509582
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-fluoro-4-hydroxybenzamide
CID 155503999
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 154820381
2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
CID 155497225
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
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-methyloxetane-3-carboxamide
CID 155502996
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155495814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)cc1C.
What is the InChIKey of 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?
The InChIKey is ZPNXNJPWEXCBSM-SVFBPWRDSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-8-9-20(10-16(15)2)27(24,25)22-18-11-19-14-26-21(13-23(19)12-18)17-6-4-3-5-7-17/h3-10,18-19,21-22H,11-14H2,1-2H3/t18-,19+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 386.52 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155916516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).