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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

C18H26N2O5S — CID 154821710

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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
SMILESCC(C)[C@H]1CN2C[C@@H](NS(=O)(=O)c3cccc4c3OCCO4)C[C@H]2CO1
InChIInChI=1S/C18H26N2O5S/c1-12(2)16-10-20-9-13(8-14(20)11-25-16)19-26(21,22)17-5-3-4-15-18(17)24-7-6-23-15/h3-5,12-14,16,19H,6-11H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyDJZYMBKKRMCJTP-OFQRWUPVSA-N
MW382.48 g/mol
LogP1.23
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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide (PubChem CID 154821710) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide.

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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
PubChem CID154821710
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
SMILESCC(C)[C@H]1CN2C[C@@H](NS(=O)(=O)c3cccc4c3OCCO4)C[C@H]2CO1
InChIInChI=1S/C18H26N2O5S/c1-12(2)16-10-20-9-13(8-14(20)11-25-16)19-26(21,22)17-5-3-4-15-18(17)24-7-6-23-15/h3-5,12-14,16,19H,6-11H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyDJZYMBKKRMCJTP-OFQRWUPVSA-N
XLogP1.23
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide 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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide (CID 154821710) 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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide.
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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide is CC(C)[C@H]1CN2C[C@@H](NS(=O)(=O)c3cccc4c3OCCO4)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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The InChIKey is DJZYMBKKRMCJTP-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-12(2)16-10-20-9-13(8-14(20)11-25-16)19-26(21,22)17-5-3-4-15-18(17)24-7-6-23-15/h3-5,12-14,16,19H,6-11H2,1-2H3/t13-,14-,16+/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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide has a molecular weight of 382.48 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide is sourced from PubChem (CID 154821710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).