4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline

C12H19NO4S2 — CID 106735808

IUPAC4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
SMILESCOc1ccc(N)c(S(=O)CCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C12H19NO4S2/c1-9(2)19(15,16)7-6-18(14)12-8-10(17-3)4-5-11(12)13/h4-5,8-9H,6-7,13H2,1-3H3
InChIKeyJOTZDOUUHPAZSB-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.21
Rot. Bonds6

About 4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline

4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline (PubChem CID 106735808) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
PubChem CID106735808
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
SMILESCOc1ccc(N)c(S(=O)CCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C12H19NO4S2/c1-9(2)19(15,16)7-6-18(14)12-8-10(17-3)4-5-11(12)13/h4-5,8-9H,6-7,13H2,1-3H3
InChIKeyJOTZDOUUHPAZSB-UHFFFAOYSA-N
XLogP1.21
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoropropylsulfinyl)-4-methoxyaniline
CID 81207384
5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
CID 106735705
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81201044
4-methoxy-2-(3-phenylpropylsulfinyl)aniline
CID 81206569
2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
CID 81207794
4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81175653
2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline
CID 81201014
4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81207055
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
N-(2-amino-4-methoxyphenyl)-3-propan-2-ylsulfonylpropanamide
CID 60884521
4-ethoxy-2-(2-methoxyethylsulfinyl)aniline
CID 81176021
4-methoxy-2-(phenylmethoxymethylsulfinyl)aniline
CID 102941211

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline?
The IUPAC name of 4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline (CID 106735808) is 4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline.
What is the SMILES notation for 4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline?
The canonical SMILES for 4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline is COc1ccc(N)c(S(=O)CCS(=O)(=O)C(C)C)c1.
What is the InChIKey of 4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline?
The InChIKey is JOTZDOUUHPAZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-9(2)19(15,16)7-6-18(14)12-8-10(17-3)4-5-11(12)13/h4-5,8-9H,6-7,13H2,1-3H3.
What are the key properties of 4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline?
4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline has a molecular weight of 305.42 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline is sourced from PubChem (CID 106735808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).