4-ethoxy-2-(3-methylbutylsulfonyl)aniline

C13H21NO3S — CID 81175786

IUPAC4-ethoxy-2-(3-methylbutylsulfonyl)aniline
SMILESCCOc1ccc(N)c(S(=O)(=O)CCC(C)C)c1
InChIInChI=1S/C13H21NO3S/c1-4-17-11-5-6-12(14)13(9-11)18(15,16)8-7-10(2)3/h5-6,9-10H,4,7-8,14H2,1-3H3
InChIKeyVQBPKTNNSKNGNZ-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.49
Rot. Bonds6

About 4-ethoxy-2-(3-methylbutylsulfonyl)aniline

4-ethoxy-2-(3-methylbutylsulfonyl)aniline (PubChem CID 81175786) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-ethoxy-2-(3-methylbutylsulfonyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(3-methylbutylsulfonyl)aniline
PubChem CID81175786
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-ethoxy-2-(3-methylbutylsulfonyl)aniline
SMILESCCOc1ccc(N)c(S(=O)(=O)CCC(C)C)c1
InChIInChI=1S/C13H21NO3S/c1-4-17-11-5-6-12(14)13(9-11)18(15,16)8-7-10(2)3/h5-6,9-10H,4,7-8,14H2,1-3H3
InChIKeyVQBPKTNNSKNGNZ-UHFFFAOYSA-N
XLogP2.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.49
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

4-ethoxy-2-(2-fluoroethylsulfonyl)aniline
CID 81176417
2-(2-amino-5-ethoxyphenyl)sulfonyl-N-(2-methylpropyl)acetamide
CID 81175778
6-(2-amino-5-ethoxyphenyl)sulfonylhexan-1-ol
CID 107707390
4-ethoxy-2-(4-methoxybutylsulfonyl)aniline
CID 104650980
4-ethoxy-2-(ethoxymethylsulfonyl)aniline
CID 81174679
4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
CID 81174673
2-(2-amino-5-ethoxyphenyl)sulfonylacetamide
CID 81176156
4-ethoxy-2-(3-pyrrolidin-1-ylpropylsulfonyl)aniline
CID 81175150
4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline
CID 81174676
4-ethoxy-2-(1-phenylethylsulfonyl)aniline
CID 81175040
2-(2-amino-5-ethoxyphenyl)sulfonyl-N-ethylacetamide
CID 81175054
4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81175287

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(3-methylbutylsulfonyl)aniline?
The IUPAC name of 4-ethoxy-2-(3-methylbutylsulfonyl)aniline (CID 81175786) is 4-ethoxy-2-(3-methylbutylsulfonyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(3-methylbutylsulfonyl)aniline?
The canonical SMILES for 4-ethoxy-2-(3-methylbutylsulfonyl)aniline is CCOc1ccc(N)c(S(=O)(=O)CCC(C)C)c1.
What is the InChIKey of 4-ethoxy-2-(3-methylbutylsulfonyl)aniline?
The InChIKey is VQBPKTNNSKNGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-17-11-5-6-12(14)13(9-11)18(15,16)8-7-10(2)3/h5-6,9-10H,4,7-8,14H2,1-3H3.
What are the key properties of 4-ethoxy-2-(3-methylbutylsulfonyl)aniline?
4-ethoxy-2-(3-methylbutylsulfonyl)aniline has a molecular weight of 271.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(3-methylbutylsulfonyl)aniline is sourced from PubChem (CID 81175786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).