3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide

C15H23NO4S — CID 65163200

IUPAC3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(C)c1OCCCC1CCCO1
InChIInChI=1S/C15H23NO4S/c1-11-9-14(21(16,17)18)10-12(2)15(11)20-8-4-6-13-5-3-7-19-13/h9-10,13H,3-8H2,1-2H3,(H2,16,17,18)
InChIKeyACDQFVBRWOJLCA-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.29
Rot. Bonds6

About 3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide

3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide (PubChem CID 65163200) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
PubChem CID65163200
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(C)c1OCCCC1CCCO1
InChIInChI=1S/C15H23NO4S/c1-11-9-14(21(16,17)18)10-12(2)15(11)20-8-4-6-13-5-3-7-19-13/h9-10,13H,3-8H2,1-2H3,(H2,16,17,18)
InChIKeyACDQFVBRWOJLCA-UHFFFAOYSA-N
XLogP2.29
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.29
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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Related Compounds

3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162551
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103
3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 60725349
2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride
CID 65163378
3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 79891317
5-chloro-6-[2-(oxolan-2-yl)ethoxy]pyridine-3-sulfonamide
CID 67126797
3-bromo-5-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65160798
2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane
CID 112614116
4-but-3-enoxy-3,5-dimethylbenzenesulfonamide
CID 82913781
2-[3-(4-tert-butylphenoxy)propyl]oxolane
CID 65170270
3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65161228
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide?
The IUPAC name of 3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide (CID 65163200) is 3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide.
What is the SMILES notation for 3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide?
The canonical SMILES for 3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide is Cc1cc(S(N)(=O)=O)cc(C)c1OCCCC1CCCO1.
What is the InChIKey of 3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide?
The InChIKey is ACDQFVBRWOJLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-11-9-14(21(16,17)18)10-12(2)15(11)20-8-4-6-13-5-3-7-19-13/h9-10,13H,3-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide?
3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide is sourced from PubChem (CID 65163200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).