5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide

C14H21NO4S — CID 65163103

IUPAC5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
SMILESCc1ccc(OCCCC2CCCO2)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H21NO4S/c1-11-6-7-13(14(10-11)20(15,16)17)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H2,15,16,17)
InChIKeyHLRXVHPXMDZFRB-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.98
Rot. Bonds6

About 5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide

5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide (PubChem CID 65163103) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide.

Molecular Properties

Compound Name5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
PubChem CID65163103
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
SMILESCc1ccc(OCCCC2CCCO2)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H21NO4S/c1-11-6-7-13(14(10-11)20(15,16)17)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H2,15,16,17)
InChIKeyHLRXVHPXMDZFRB-UHFFFAOYSA-N
XLogP1.98
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.98
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

5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163200
1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 65158556
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
2-[2-(2-bromo-4-methylphenoxy)ethyl]oxolane
CID 65161378
1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine
CID 65164133
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
2-hexoxy-5-methylbenzenesulfonamide
CID 43164499
1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158929
5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
CID 43591843
(1S)-1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 79004695
[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid
CID 65162445

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide?
The IUPAC name of 5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide (CID 65163103) is 5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide.
What is the SMILES notation for 5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide?
The canonical SMILES for 5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide is Cc1ccc(OCCCC2CCCO2)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide?
The InChIKey is HLRXVHPXMDZFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-6-7-13(14(10-11)20(15,16)17)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H2,15,16,17).
What are the key properties of 5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide?
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide has a molecular weight of 299.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide is sourced from PubChem (CID 65163103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).