2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline

C14H21NO5S2 — CID 51087479

IUPAC2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline
SMILESCS(=O)(=O)c1ccc(NCCC2CCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H21NO5S2/c1-21(16,17)12-5-6-13(14(10-12)22(2,18)19)15-8-7-11-4-3-9-20-11/h5-6,10-11,15H,3-4,7-9H2,1-2H3
InChIKeyCGSDBVCCIWESGH-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.47
Rot. Bonds6

About 2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline

2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline (PubChem CID 51087479) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline
PubChem CID51087479
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline
SMILESCS(=O)(=O)c1ccc(NCCC2CCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H21NO5S2/c1-21(16,17)12-5-6-13(14(10-12)22(2,18)19)15-8-7-11-4-3-9-20-11/h5-6,10-11,15H,3-4,7-9H2,1-2H3
InChIKeyCGSDBVCCIWESGH-UHFFFAOYSA-N
XLogP1.47
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline?
The IUPAC name of 2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline (CID 51087479) is 2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline.
What is the SMILES notation for 2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline?
The canonical SMILES for 2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline is CS(=O)(=O)c1ccc(NCCC2CCCO2)c(S(C)(=O)=O)c1.
What is the InChIKey of 2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline?
The InChIKey is CGSDBVCCIWESGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-21(16,17)12-5-6-13(14(10-12)22(2,18)19)15-8-7-11-4-3-9-20-11/h5-6,10-11,15H,3-4,7-9H2,1-2H3.
What are the key properties of 2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline?
2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline has a molecular weight of 347.46 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline is sourced from PubChem (CID 51087479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).