4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline

C13H21NO3S — CID 106722923

IUPAC4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
SMILESCCOc1ccc(NCCS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-17-13-7-5-12(6-8-13)14-9-10-18(15,16)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeySIDSVOBUDAJDMD-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.32
Rot. Bonds7

About 4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline

4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline (PubChem CID 106722923) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
PubChem CID106722923
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
SMILESCCOc1ccc(NCCS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-17-13-7-5-12(6-8-13)14-9-10-18(15,16)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeySIDSVOBUDAJDMD-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723469
4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723179
4-ethyl-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline
CID 114250217
N-(2-methylsulfonylethyl)-4-propoxyaniline
CID 62327463
N-(2-ethylsulfonylethyl)-4-methoxyaniline
CID 43807675
2-(4-propoxyanilino)ethanesulfonamide
CID 114384994
1-(4-ethoxyphenyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 103710433
4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723660
4-propan-2-yloxy-N-(2-propylsulfonylethyl)aniline
CID 106723145
N'-(4-ethoxyphenyl)-N-propylethane-1,2-diamine
CID 54805794
N-(2-butan-2-ylsulfonylethyl)-4-methylaniline
CID 106512700
4-(4-ethoxyanilino)butanenitrile
CID 28569601

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline?
The IUPAC name of 4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline (CID 106722923) is 4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline.
What is the SMILES notation for 4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline?
The canonical SMILES for 4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline is CCOc1ccc(NCCS(=O)(=O)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline?
The InChIKey is SIDSVOBUDAJDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-17-13-7-5-12(6-8-13)14-9-10-18(15,16)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of 4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline?
4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline has a molecular weight of 271.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline is sourced from PubChem (CID 106722923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).