4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline

C13H19NO3S — CID 106494893

IUPAC4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
SMILESNc1ccc(CCS(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H19NO3S/c14-12-5-3-11(4-6-12)7-9-18(15,16)10-13-2-1-8-17-13/h3-6,13H,1-2,7-10,14H2
InChIKeyYRUJJAFPDHFUPD-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.41
Rot. Bonds5

About 4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline

4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline (PubChem CID 106494893) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
PubChem CID106494893
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
SMILESNc1ccc(CCS(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H19NO3S/c14-12-5-3-11(4-6-12)7-9-18(15,16)10-13-2-1-8-17-13/h3-6,13H,1-2,7-10,14H2
InChIKeyYRUJJAFPDHFUPD-UHFFFAOYSA-N
XLogP1.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpropylsulfonylmethyl)oxane
CID 78850846
2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline
CID 106494924
(2R)-2-[3-(2-bromophenyl)propylsulfonylmethyl]oxolane
CID 99820888
3-(4-aminophenyl)-N-[2-(oxolan-2-yl)ethyl]propanamide
CID 61126143
2-(oxan-2-ylmethylsulfonyl)ethanol
CID 71857024
4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106513579
(2R)-2-(methylsulfonylmethyl)oxolane
CID 68993549
N-(4-amino-2-chlorophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246560
1-(4-aminophenyl)-2-(oxolan-2-yl)ethanone
CID 65159707
[4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine
CID 106496038
2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride
CID 69203940
2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid
CID 106699009

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
The IUPAC name of 4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline (CID 106494893) is 4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline.
What is the SMILES notation for 4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
The canonical SMILES for 4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline is Nc1ccc(CCS(=O)(=O)CC2CCCO2)cc1.
What is the InChIKey of 4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
The InChIKey is YRUJJAFPDHFUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c14-12-5-3-11(4-6-12)7-9-18(15,16)10-13-2-1-8-17-13/h3-6,13H,1-2,7-10,14H2.
What are the key properties of 4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline has a molecular weight of 269.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline is sourced from PubChem (CID 106494893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).