N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline

C13H21NO2S2 — CID 113412314

IUPACN-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline
SMILESCCSCCC(C)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S2/c1-4-17-10-9-11(2)14-12-5-7-13(8-6-12)18(3,15)16/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyDFKQEROJZDALQZ-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.03
Rot. Bonds7

About N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline

N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline (PubChem CID 113412314) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline
PubChem CID113412314
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline
SMILESCCSCCC(C)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S2/c1-4-17-10-9-11(2)14-12-5-7-13(8-6-12)18(3,15)16/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyDFKQEROJZDALQZ-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.03
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

N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 115658965
N-(3-methylpentan-2-yl)-4-methylsulfonylaniline
CID 43201165
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
N-(1,1-difluoropropan-2-yl)-4-methylsulfonylaniline
CID 102867799
4-(pentan-2-ylamino)benzenesulfonamide
CID 43193552
4-(hexan-2-ylamino)-N-methylbenzenesulfonamide
CID 43790312
3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid
CID 102823435
4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile
CID 115744740
4-(pentan-2-ylamino)-N-propan-2-ylbenzenesulfonamide
CID 43454141
N-ethyl-4-(pentan-2-ylamino)benzenesulfonamide
CID 43383375
4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine
CID 114178237

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline (CID 113412314) is N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline is CCSCCC(C)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline?
The InChIKey is DFKQEROJZDALQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-4-17-10-9-11(2)14-12-5-7-13(8-6-12)18(3,15)16/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline?
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline has a molecular weight of 287.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline is sourced from PubChem (CID 113412314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).