N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide

C15H20F2N2O3S — CID 71973908

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CN3CCCC3CO2)c(F)cc1F
InChIInChI=1S/C15H20F2N2O3S/c1-10-5-15(14(17)6-13(10)16)23(20,21)18-7-12-8-19-4-2-3-11(19)9-22-12/h5-6,11-12,18H,2-4,7-9H2,1H3
InChIKeyGHJKUMHBHLERJO-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.41
Rot. Bonds4

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide (PubChem CID 71973908) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide
PubChem CID71973908
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CN3CCCC3CO2)c(F)cc1F
InChIInChI=1S/C15H20F2N2O3S/c1-10-5-15(14(17)6-13(10)16)23(20,21)18-7-12-8-19-4-2-3-11(19)9-22-12/h5-6,11-12,18H,2-4,7-9H2,1H3
InChIKeyGHJKUMHBHLERJO-UHFFFAOYSA-N
XLogP1.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide?
The IUPAC name of 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) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC2CN3CCCC3CO2)c(F)cc1F.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide?
The InChIKey is GHJKUMHBHLERJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3S/c1-10-5-15(14(17)6-13(10)16)23(20,21)18-7-12-8-19-4-2-3-11(19)9-22-12/h5-6,11-12,18H,2-4,7-9H2,1H3.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide has a molecular weight of 346.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,4-difluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 71973908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).