4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline

C13H21NO3S — CID 113250557

IUPAC4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline
SMILESCCS(=O)(=O)c1ccc(NCCOC(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-18(15,16)13-7-5-12(6-8-13)14-9-10-17-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyAWWZZCBEOPQOIL-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.32
Rot. Bonds7

About 4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline

4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline (PubChem CID 113250557) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline
PubChem CID113250557
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline
SMILESCCS(=O)(=O)c1ccc(NCCOC(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-18(15,16)13-7-5-12(6-8-13)14-9-10-17-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyAWWZZCBEOPQOIL-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
N-methyl-4-(2-propan-2-yloxyethylamino)benzenesulfonamide
CID 104762386
4-iodo-N-(2-propan-2-yloxyethyl)aniline
CID 60679190
4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340
4-chloro-N-(2-propan-2-yloxyethyl)aniline
CID 60678961
2-[2-(4-ethylsulfonylanilino)ethoxy]acetamide
CID 106239804
4-ethylsulfonyl-N-pentylaniline
CID 43453358
N-(3-chloropropyl)-4-ethylsulfonylaniline
CID 65029662
N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline
CID 64596945
4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 110418282
4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
CID 43453365
6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline?
The IUPAC name of 4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline (CID 113250557) is 4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline?
The canonical SMILES for 4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline is CCS(=O)(=O)c1ccc(NCCOC(C)C)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline?
The InChIKey is AWWZZCBEOPQOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-18(15,16)13-7-5-12(6-8-13)14-9-10-17-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of 4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline?
4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)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-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline is sourced from PubChem (CID 113250557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).