2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide

C16H25NO3S2 — CID 166308027

IUPAC2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide
SMILESCC1(C)CC(S(=O)(=O)NCCCSc2ccccc2)CCO1
InChIInChI=1S/C16H25NO3S2/c1-16(2)13-15(9-11-20-16)22(18,19)17-10-6-12-21-14-7-4-3-5-8-14/h3-5,7-8,15,17H,6,9-13H2,1-2H3
InChIKeyYBRSONXEWVXYJL-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.05
Rot. Bonds7

About 2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide

2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide (PubChem CID 166308027) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide
PubChem CID166308027
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide
SMILESCC1(C)CC(S(=O)(=O)NCCCSc2ccccc2)CCO1
InChIInChI=1S/C16H25NO3S2/c1-16(2)13-15(9-11-20-16)22(18,19)17-10-6-12-21-14-7-4-3-5-8-14/h3-5,7-8,15,17H,6,9-13H2,1-2H3
InChIKeyYBRSONXEWVXYJL-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide?
The IUPAC name of 2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide (CID 166308027) is 2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide.
What is the SMILES notation for 2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide?
The canonical SMILES for 2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide is CC1(C)CC(S(=O)(=O)NCCCSc2ccccc2)CCO1.
What is the InChIKey of 2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide?
The InChIKey is YBRSONXEWVXYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-16(2)13-15(9-11-20-16)22(18,19)17-10-6-12-21-14-7-4-3-5-8-14/h3-5,7-8,15,17H,6,9-13H2,1-2H3.
What are the key properties of 2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide?
2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide has a molecular weight of 343.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3-phenylsulfanylpropyl)oxane-4-sulfonamide is sourced from PubChem (CID 166308027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).