5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline

C12H19NO4S — CID 43382647

IUPAC5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline
SMILESCC(C)OCCOc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C12H19NO4S/c1-9(2)16-6-7-17-12-5-4-10(8-11(12)13)18(3,14)15/h4-5,8-9H,6-7,13H2,1-3H3
InChIKeyBUCMUITZJWXIGG-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.48
Rot. Bonds6

About 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline

5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline (PubChem CID 43382647) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline.

Molecular Properties

Compound Name5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline
PubChem CID43382647
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline
SMILESCC(C)OCCOc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C12H19NO4S/c1-9(2)16-6-7-17-12-5-4-10(8-11(12)13)18(3,14)15/h4-5,8-9H,6-7,13H2,1-3H3
InChIKeyBUCMUITZJWXIGG-UHFFFAOYSA-N
XLogP1.48
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-methyl-3-(2-propan-2-yloxyethoxy)benzenesulfonamide
CID 82901458
3-fluoro-4-(2-propan-2-yloxyethoxy)benzenesulfonamide
CID 61485134
3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 61484808
3-amino-N,N-dimethyl-4-(2-propan-2-yloxyethoxy)benzamide
CID 82992732
4-[4-amino-3-(2-propan-2-yloxyethoxy)phenyl]-2-(2-propan-2-yloxyethoxy)aniline
CID 139768521
5-methylsulfonyl-2-(4-propan-2-ylphenoxy)aniline
CID 43448136
3-amino-N-methyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonamide
CID 106446796
tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
CID 167530149
5-amino-2-methyl-3-(2-propan-2-yloxyethoxy)benzenesulfonamide
CID 79904731
2-methyl-1-(2-methylpropoxy)-4-methylsulfonylbenzene
CID 144952178
3-amino-4-(2-methylpropoxy)benzenesulfonic acid
CID 21223116
2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline
CID 82828789

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline?
The IUPAC name of 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline (CID 43382647) is 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline.
What is the SMILES notation for 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline?
The canonical SMILES for 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline is CC(C)OCCOc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline?
The InChIKey is BUCMUITZJWXIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-9(2)16-6-7-17-12-5-4-10(8-11(12)13)18(3,14)15/h4-5,8-9H,6-7,13H2,1-3H3.
What are the key properties of 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline?
5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline has a molecular weight of 273.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline is sourced from PubChem (CID 43382647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).