2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline

C13H19NO4S — CID 106494924

IUPAC2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline
SMILESNc1ccccc1OCCS(=O)(=O)CC1CCCO1
InChIInChI=1S/C13H19NO4S/c14-12-5-1-2-6-13(12)18-8-9-19(15,16)10-11-4-3-7-17-11/h1-2,5-6,11H,3-4,7-10,14H2
InChIKeyCMNKRAJRIFVDSE-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.24
Rot. Bonds6

About 2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline

2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline (PubChem CID 106494924) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline.

Molecular Properties

Compound Name2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline
PubChem CID106494924
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline
SMILESNc1ccccc1OCCS(=O)(=O)CC1CCCO1
InChIInChI=1S/C13H19NO4S/c14-12-5-1-2-6-13(12)18-8-9-19(15,16)10-11-4-3-7-17-11/h1-2,5-6,11H,3-4,7-10,14H2
InChIKeyCMNKRAJRIFVDSE-UHFFFAOYSA-N
XLogP1.24
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
CID 106495271
3-(oxolan-2-yl)propyl 2-(2-aminophenoxy)acetate
CID 65166038
4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106494893
2-(oxolan-2-ylmethylsulfonyl)pyridin-3-amine
CID 61367073
3-[2-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 65164533
2-(3-phenylpropylsulfonylmethyl)oxane
CID 78850846
(2R)-2-[3-(2-bromophenyl)propylsulfonylmethyl]oxolane
CID 99820888
N-(3-amino-2-pyridinyl)-1-(oxolan-2-yl)methanesulfonamide
CID 113391859
2-amino-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61125684
N-(2-aminophenyl)-N-(2-hydroxyethyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246467
N-(3-amino-2-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)acetamide
CID 106494941
2-amino-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014409

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline?
The IUPAC name of 2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline (CID 106494924) is 2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline.
What is the SMILES notation for 2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline?
The canonical SMILES for 2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline is Nc1ccccc1OCCS(=O)(=O)CC1CCCO1.
What is the InChIKey of 2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline?
The InChIKey is CMNKRAJRIFVDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c14-12-5-1-2-6-13(12)18-8-9-19(15,16)10-11-4-3-7-17-11/h1-2,5-6,11H,3-4,7-10,14H2.
What are the key properties of 2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline?
2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline has a molecular weight of 285.36 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline is sourced from PubChem (CID 106494924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).