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

C14H23NO2S — CID 62951511

IUPACN-(3,3-dimethylbutyl)-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCCC(C)(C)C
InChIInChI=1S/C14H23NO2S/c1-5-18(16,17)13-9-7-6-8-12(13)15-11-10-14(2,3)4/h6-9,15H,5,10-11H2,1-4H3
InChIKeyNQTBTAPMJHXSDG-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.33
Rot. Bonds5

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

N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline (PubChem CID 62951511) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-ethylsulfonylaniline
PubChem CID62951511
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-(3,3-dimethylbutyl)-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCCC(C)(C)C
InChIInChI=1S/C14H23NO2S/c1-5-18(16,17)13-9-7-6-8-12(13)15-11-10-14(2,3)4/h6-9,15H,5,10-11H2,1-4H3
InChIKeyNQTBTAPMJHXSDG-UHFFFAOYSA-N
XLogP3.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfonyl-N-(3-methoxy-3-methylbutyl)aniline
CID 106675293
2-(3,3-dimethylbutylamino)-N-methylbenzenesulfonamide
CID 62951903
2-ethylsulfonyl-N-(4-methylpentyl)aniline
CID 54913636
N'-cyclopropyl-N-(2-ethylsulfonylphenyl)-N'-methylethane-1,2-diamine
CID 55142006
2-ethylsulfonyl-N-(2-piperidin-4-yloxyethyl)aniline
CID 63870510
2-(2-ethylsulfonylanilino)-2-methylpropan-1-ol
CID 43500186
5-(2-ethylsulfonylanilino)-2-methylpentan-1-ol
CID 102846516
N-(2-cyclohexyloxyethyl)-2-ethylsulfonylaniline
CID 63826664
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-ethylsulfonylaniline
CID 102846283
2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64529869
N-[(2,6-dichlorophenyl)methyl]-2-ethylsulfonylaniline
CID 43738191
2-ethylsulfonyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 102846338

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline?
The IUPAC name of N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline (CID 62951511) is N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1NCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline?
The InChIKey is NQTBTAPMJHXSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-18(16,17)13-9-7-6-8-12(13)15-11-10-14(2,3)4/h6-9,15H,5,10-11H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline?
N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline has a molecular weight of 269.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline is sourced from PubChem (CID 62951511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).