3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline

C17H21NO5S — CID 59627783

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
SMILESCOC[C@H](C)Oc1cc(N)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H21NO5S/c1-12(11-21-2)22-15-8-13(18)9-16(10-15)23-14-4-6-17(7-5-14)24(3,19)20/h4-10,12H,11,18H2,1-3H3/t12-/m0/s1
InChIKeyGBNGFEXKUDDUMV-LBPRGKRZSA-N
MW351.42 g/mol
LogP2.88
Rot. Bonds7

About 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline

3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline (PubChem CID 59627783) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
PubChem CID59627783
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
SMILESCOC[C@H](C)Oc1cc(N)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H21NO5S/c1-12(11-21-2)22-15-8-13(18)9-16(10-15)23-14-4-6-17(7-5-14)24(3,19)20/h4-10,12H,11,18H2,1-3H3/t12-/m0/s1
InChIKeyGBNGFEXKUDDUMV-LBPRGKRZSA-N
XLogP2.88
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline (CID 59627783) is 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline is COC[C@H](C)Oc1cc(N)cc(Oc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline?
The InChIKey is GBNGFEXKUDDUMV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-12(11-21-2)22-15-8-13(18)9-16(10-15)23-14-4-6-17(7-5-14)24(3,19)20/h4-10,12H,11,18H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline?
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline has a molecular weight of 351.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline is sourced from PubChem (CID 59627783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).