4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline

C14H21NO3S — CID 99790164

IUPAC4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline
SMILESCCS(=O)(=O)c1ccc(N(C)C[C@H]2CCOC2)cc1
InChIInChI=1S/C14H21NO3S/c1-3-19(16,17)14-6-4-13(5-7-14)15(2)10-12-8-9-18-11-12/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKeyDEEFWWPXEKJJNP-GFCCVEGCSA-N
MW283.39 g/mol
LogP1.95
Rot. Bonds5

About 4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline

4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline (PubChem CID 99790164) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline
PubChem CID99790164
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline
SMILESCCS(=O)(=O)c1ccc(N(C)C[C@H]2CCOC2)cc1
InChIInChI=1S/C14H21NO3S/c1-3-19(16,17)14-6-4-13(5-7-14)15(2)10-12-8-9-18-11-12/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKeyDEEFWWPXEKJJNP-GFCCVEGCSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-phenyl-N-(thiophen-3-ylmethyl)ethanesulfonamide
CID 72129989
N-methyl-2-methylsulfonyl-N-[[(3R)-oxolan-3-yl]methyl]aniline
CID 97592737
4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline
CID 126799474
Methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylpyrrolidine-3-carboxylate
CID 141199195
4-(4-Methanesulfonyl-phenyl)-morpholine
CID 4248397
8-(4-(Methylsulfonyl)phenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 4256360
4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline
CID 43683893
2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
CID 43717692
N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
CID 60964883
4-(difluoromethylsulfonyl)-N-(3-methoxy-2-methylpropyl)aniline
CID 61784640
[1-[4-(Trifluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]methanol
CID 62371888
[1-[4-(Difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]methanol
CID 62373108

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline?
The IUPAC name of 4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline (CID 99790164) is 4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline is CCS(=O)(=O)c1ccc(N(C)C[C@H]2CCOC2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline?
The InChIKey is DEEFWWPXEKJJNP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-19(16,17)14-6-4-13(5-7-14)15(2)10-12-8-9-18-11-12/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline?
4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline has a molecular weight of 283.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline is sourced from PubChem (CID 99790164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).