(NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide

C15H24N2O5S — CID 154649102

IUPAC(NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/COCCCC1(c2ccon2)OCCO1
InChIInChI=1S/C15H24N2O5S/c1-14(2,3)23(18)16-7-10-19-8-4-6-15(20-11-12-21-15)13-5-9-22-17-13/h5,7,9H,4,6,8,10-12H2,1-3H3/b16-7+/t23-/m1/s1
InChIKeyWSAQYUDXVSMBHI-GBXRJUDBSA-N
MW344.43 g/mol
LogP2.20
Rot. Bonds8

About (NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide (PubChem CID 154649102) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide
PubChem CID154649102
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name(NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/COCCCC1(c2ccon2)OCCO1
InChIInChI=1S/C15H24N2O5S/c1-14(2,3)23(18)16-7-10-19-8-4-6-15(20-11-12-21-15)13-5-9-22-17-13/h5,7,9H,4,6,8,10-12H2,1-3H3/b16-7+/t23-/m1/s1
InChIKeyWSAQYUDXVSMBHI-GBXRJUDBSA-N
XLogP2.20
TPSA83.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide (CID 154649102) is (NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/COCCCC1(c2ccon2)OCCO1.
What is the InChIKey of (NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide?
The InChIKey is WSAQYUDXVSMBHI-GBXRJUDBSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-14(2,3)23(18)16-7-10-19-8-4-6-15(20-11-12-21-15)13-5-9-22-17-13/h5,7,9H,4,6,8,10-12H2,1-3H3/b16-7+/t23-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide has a molecular weight of 344.43 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 154649102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).