2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline

C20H23F2NO3S — CID 133332193

IUPAC2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline
SMILESCc1ccc(C2OCCCC2CNc2ccccc2S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C20H23F2NO3S/c1-14-8-10-15(11-9-14)19-16(5-4-12-26-19)13-23-17-6-2-3-7-18(17)27(24,25)20(21)22/h2-3,6-11,16,19-20,23H,4-5,12-13H2,1H3
InChIKeyGNJGXAYUBWCKCF-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.57
Rot. Bonds6

About 2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline

2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline (PubChem CID 133332193) has the molecular formula C20H23F2NO3S and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline
PubChem CID133332193
Molecular FormulaC20H23F2NO3S
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline
SMILESCc1ccc(C2OCCCC2CNc2ccccc2S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C20H23F2NO3S/c1-14-8-10-15(11-9-14)19-16(5-4-12-26-19)13-23-17-6-2-3-7-18(17)27(24,25)20(21)22/h2-3,6-11,16,19-20,23H,4-5,12-13H2,1H3
InChIKeyGNJGXAYUBWCKCF-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline
CID 47983514
3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane
CID 71992982
N-[[(2R,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2R)-oxan-2-yl]methanesulfonamide
CID 124731317
4-[[2-(difluoromethylsulfonyl)anilino]methyl]cyclohexan-1-ol
CID 106129965
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid
CID 122065691
2,6-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrimidin-4-amine
CID 133332206
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
6-chloro-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrazin-2-amine
CID 133332203
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619904
1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine
CID 133332154
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119329797

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline (CID 133332193) is 2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline is Cc1ccc(C2OCCCC2CNc2ccccc2S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline?
The InChIKey is GNJGXAYUBWCKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO3S/c1-14-8-10-15(11-9-14)19-16(5-4-12-26-19)13-23-17-6-2-3-7-18(17)27(24,25)20(21)22/h2-3,6-11,16,19-20,23H,4-5,12-13H2,1H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline?
2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline has a molecular weight of 395.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline is sourced from PubChem (CID 133332193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).