N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline

C14H23NO2S — CID 64596945

IUPACN-(2,3-dimethylbutyl)-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCC(C)C(C)C)cc1
InChIInChI=1S/C14H23NO2S/c1-5-18(16,17)14-8-6-13(7-9-14)15-10-12(4)11(2)3/h6-9,11-12,15H,5,10H2,1-4H3
InChIKeyVDXZTYAAQLTADF-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.18
Rot. Bonds6

About N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline

N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline (PubChem CID 64596945) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-(2,3-dimethylbutyl)-4-ethylsulfonylaniline
PubChem CID64596945
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-(2,3-dimethylbutyl)-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCC(C)C(C)C)cc1
InChIInChI=1S/C14H23NO2S/c1-5-18(16,17)14-8-6-13(7-9-14)15-10-12(4)11(2)3/h6-9,11-12,15H,5,10H2,1-4H3
InChIKeyVDXZTYAAQLTADF-UHFFFAOYSA-N
XLogP3.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340
1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol
CID 102846374
4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline
CID 113250557
N-(2,2-dimethylbutyl)-4-ethylsulfonylaniline
CID 103462508
2-(4-ethylsulfonylanilino)-1-thiophen-3-ylethanol
CID 102846389
4-(2,3-dimethylbutylamino)benzoic acid
CID 64599150
4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
CID 43453365
4-ethylsulfonyl-N-pentylaniline
CID 43453358
(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol
CID 79246558
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
(1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol
CID 100664216
N-(3-chloropropyl)-4-ethylsulfonylaniline
CID 65029662

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline?
The IUPAC name of N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline (CID 64596945) is N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline.
What is the SMILES notation for N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline?
The canonical SMILES for N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NCC(C)C(C)C)cc1.
What is the InChIKey of N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline?
The InChIKey is VDXZTYAAQLTADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-18(16,17)14-8-6-13(7-9-14)15-10-12(4)11(2)3/h6-9,11-12,15H,5,10H2,1-4H3.
What are the key properties of N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline?
N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline has a molecular weight of 269.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline is sourced from PubChem (CID 64596945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).