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

C14H21NO3S — CID 106513579

IUPAC4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
SMILESCc1ccc(NCCS(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C14H21NO3S/c1-12-4-6-13(7-5-12)15-8-10-19(16,17)11-14-3-2-9-18-14/h4-7,14-15H,2-3,8-11H2,1H3
InChIKeyJOPXRKHAHBITQY-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.00
Rot. Bonds6

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

4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline (PubChem CID 106513579) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
PubChem CID106513579
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
SMILESCc1ccc(NCCS(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C14H21NO3S/c1-12-4-6-13(7-5-12)15-8-10-19(16,17)11-14-3-2-9-18-14/h4-7,14-15H,2-3,8-11H2,1H3
InChIKeyJOPXRKHAHBITQY-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106513613
4-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]benzenesulfonamide
CID 112981233
N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine
CID 106495943
N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]cycloheptanamine
CID 106513640
2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide
CID 58586709
2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride
CID 69203940
2-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]cyclohexan-1-amine
CID 106513603
N-(cyclohexylmethyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine
CID 106513646
4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine
CID 106513606
N-[4-(oxolan-2-ylmethylamino)phenyl]methanesulfonamide
CID 82833910
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714
4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106494893

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
The IUPAC name of 4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline (CID 106513579) is 4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline.
What is the SMILES notation for 4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
The canonical SMILES for 4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline is Cc1ccc(NCCS(=O)(=O)CC2CCCO2)cc1.
What is the InChIKey of 4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
The InChIKey is JOPXRKHAHBITQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-12-4-6-13(7-5-12)15-8-10-19(16,17)11-14-3-2-9-18-14/h4-7,14-15H,2-3,8-11H2,1H3.
What are the key properties of 4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline has a molecular weight of 283.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline is sourced from PubChem (CID 106513579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).