4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline

C19H23NO3S — CID 122139318

IUPAC4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NC[C@@H]2CCO[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H23NO3S/c1-2-24(21,22)18-10-8-17(9-11-18)20-14-16-12-13-23-19(16)15-6-4-3-5-7-15/h3-11,16,19-20H,2,12-14H2,1H3/t16-,19-/m0/s1
InChIKeyXTNBFMNHBVVQCX-LPHOPBHVSA-N
MW345.46 g/mol
LogP3.67
Rot. Bonds6

About 4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline

4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline (PubChem CID 122139318) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline
PubChem CID122139318
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NC[C@@H]2CCO[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H23NO3S/c1-2-24(21,22)18-10-8-17(9-11-18)20-14-16-12-13-23-19(16)15-6-4-3-5-7-15/h3-11,16,19-20H,2,12-14H2,1H3/t16-,19-/m0/s1
InChIKeyXTNBFMNHBVVQCX-LPHOPBHVSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.67
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-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
CID 133274637
N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline
CID 66006290
4-ethylsulfonyl-N-[(3-methylcyclopentyl)methyl]aniline
CID 107413945
1-[[(1R,2R)-2-methylcyclopropyl]methyl]-3-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]urea
CID 129336295
1-[(2R)-3-methylbutan-2-yl]-3-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]urea
CID 129331695
N-methyl-1-[2-(4-phenylphenyl)oxolan-3-yl]methanamine
CID 79367575
3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol
CID 66006142
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 120513608
N-[(2-ethylpyrazol-3-yl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine
CID 129005258
4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106027245

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline?
The IUPAC name of 4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline (CID 122139318) is 4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline is CCS(=O)(=O)c1ccc(NC[C@@H]2CCO[C@H]2c2ccccc2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline?
The InChIKey is XTNBFMNHBVVQCX-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-2-24(21,22)18-10-8-17(9-11-18)20-14-16-12-13-23-19(16)15-6-4-3-5-7-15/h3-11,16,19-20H,2,12-14H2,1H3/t16-,19-/m0/s1.
What are the key properties of 4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline?
4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline has a molecular weight of 345.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline is sourced from PubChem (CID 122139318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).