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

C16H22Cl2N2O3S — CID 154822472

IUPACN-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide
SMILESCC(C)[C@H]1CN2C[C@@H](NS(=O)(=O)c3c(Cl)cccc3Cl)C[C@H]2CO1
InChIInChI=1S/C16H22Cl2N2O3S/c1-10(2)15-8-20-7-11(6-12(20)9-23-15)19-24(21,22)16-13(17)4-3-5-14(16)18/h3-5,10-12,15,19H,6-9H2,1-2H3/t11-,12-,15+/m0/s1
InChIKeyUSGVDQYTOQLYRU-SLEUVZQESA-N
MW393.34 g/mol
LogP2.77
Rot. Bonds4

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

N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide (PubChem CID 154822472) has the molecular formula C16H22Cl2N2O3S and a molecular weight of 393.34 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide
PubChem CID154822472
Molecular FormulaC16H22Cl2N2O3S
Molecular Weight393.34 g/mol
Exact Mass392.07
IUPAC NameN-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide
SMILESCC(C)[C@H]1CN2C[C@@H](NS(=O)(=O)c3c(Cl)cccc3Cl)C[C@H]2CO1
InChIInChI=1S/C16H22Cl2N2O3S/c1-10(2)15-8-20-7-11(6-12(20)9-23-15)19-24(21,22)16-13(17)4-3-5-14(16)18/h3-5,10-12,15,19H,6-9H2,1-2H3/t11-,12-,15+/m0/s1
InChIKeyUSGVDQYTOQLYRU-SLEUVZQESA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide?
The IUPAC name of N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide (CID 154822472) is N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide is CC(C)[C@H]1CN2C[C@@H](NS(=O)(=O)c3c(Cl)cccc3Cl)C[C@H]2CO1.
What is the InChIKey of N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide?
The InChIKey is USGVDQYTOQLYRU-SLEUVZQESA-N. The full InChI is InChI=1S/C16H22Cl2N2O3S/c1-10(2)15-8-20-7-11(6-12(20)9-23-15)19-24(21,22)16-13(17)4-3-5-14(16)18/h3-5,10-12,15,19H,6-9H2,1-2H3/t11-,12-,15+/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide?
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide has a molecular weight of 393.34 g/mol, XLogP of 2.77, 4 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-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide is sourced from PubChem (CID 154822472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).