5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline

C16H19NO3S — CID 43448136

IUPAC5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline
SMILESCC(C)c1ccc(Oc2ccc(S(C)(=O)=O)cc2N)cc1
InChIInChI=1S/C16H19NO3S/c1-11(2)12-4-6-13(7-5-12)20-16-9-8-14(10-15(16)17)21(3,18)19/h4-11H,17H2,1-3H3
InChIKeyDUFXZZIRIUJDJT-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.59
Rot. Bonds4

About 5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline

5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline (PubChem CID 43448136) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline.

Molecular Properties

Compound Name5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline
PubChem CID43448136
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline
SMILESCC(C)c1ccc(Oc2ccc(S(C)(=O)=O)cc2N)cc1
InChIInChI=1S/C16H19NO3S/c1-11(2)12-4-6-13(7-5-12)20-16-9-8-14(10-15(16)17)21(3,18)19/h4-11H,17H2,1-3H3
InChIKeyDUFXZZIRIUJDJT-UHFFFAOYSA-N
XLogP3.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenoxy)-5-methylsulfonylaniline
CID 43448142
5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline
CID 167530156
bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone
CID 139784246
2-[(5-chloro-3-pyridinyl)oxy]-5-methylsulfonylaniline
CID 64602701
5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800505
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365
2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
4,5-dimethoxy-2-(4-propan-2-ylphenoxy)aniline
CID 83005064
3-amino-4-(4-methylphenoxy)benzenesulfonic acid
CID 141233792
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline
CID 43382647

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline?
The IUPAC name of 5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline (CID 43448136) is 5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline.
What is the SMILES notation for 5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline?
The canonical SMILES for 5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline is CC(C)c1ccc(Oc2ccc(S(C)(=O)=O)cc2N)cc1.
What is the InChIKey of 5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline?
The InChIKey is DUFXZZIRIUJDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11(2)12-4-6-13(7-5-12)20-16-9-8-14(10-15(16)17)21(3,18)19/h4-11H,17H2,1-3H3.
What are the key properties of 5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline?
5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline has a molecular weight of 305.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline is sourced from PubChem (CID 43448136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).