3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline

C12H19NO3S — CID 99603793

IUPAC3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline
SMILESCCS(=O)(=O)c1cccc(N[C@@H](C)COC)c1
InChIInChI=1S/C12H19NO3S/c1-4-17(14,15)12-7-5-6-11(8-12)13-10(2)9-16-3/h5-8,10,13H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyMHJUYCKGHAANOT-JTQLQIEISA-N
MW257.35 g/mol
LogP1.93
Rot. Bonds6

About 3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline

3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline (PubChem CID 99603793) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline
PubChem CID99603793
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline
SMILESCCS(=O)(=O)c1cccc(N[C@@H](C)COC)c1
InChIInChI=1S/C12H19NO3S/c1-4-17(14,15)12-7-5-6-11(8-12)13-10(2)9-16-3/h5-8,10,13H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyMHJUYCKGHAANOT-JTQLQIEISA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline?
The IUPAC name of 3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline (CID 99603793) is 3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline.
What is the SMILES notation for 3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline?
The canonical SMILES for 3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline is CCS(=O)(=O)c1cccc(N[C@@H](C)COC)c1.
What is the InChIKey of 3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline?
The InChIKey is MHJUYCKGHAANOT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-17(14,15)12-7-5-6-11(8-12)13-10(2)9-16-3/h5-8,10,13H,4,9H2,1-3H3/t10-/m0/s1.
What are the key properties of 3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline?
3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline has a molecular weight of 257.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]aniline is sourced from PubChem (CID 99603793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).