N-(3-methylpentan-2-yl)-4-methylsulfonylaniline

C13H21NO2S — CID 43201165

IUPACN-(3-methylpentan-2-yl)-4-methylsulfonylaniline
SMILESCCC(C)C(C)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S/c1-5-10(2)11(3)14-12-6-8-13(9-7-12)17(4,15)16/h6-11,14H,5H2,1-4H3
InChIKeyZWLNKMBASQRRJN-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.94
Rot. Bonds5

About N-(3-methylpentan-2-yl)-4-methylsulfonylaniline

N-(3-methylpentan-2-yl)-4-methylsulfonylaniline (PubChem CID 43201165) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-(3-methylpentan-2-yl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(3-methylpentan-2-yl)-4-methylsulfonylaniline
PubChem CID43201165
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-(3-methylpentan-2-yl)-4-methylsulfonylaniline
SMILESCCC(C)C(C)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S/c1-5-10(2)11(3)14-12-6-8-13(9-7-12)17(4,15)16/h6-11,14H,5H2,1-4H3
InChIKeyZWLNKMBASQRRJN-UHFFFAOYSA-N
XLogP2.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
N-(1,1-difluoropropan-2-yl)-4-methylsulfonylaniline
CID 102867799
methyl 2-(4-methylsulfonylanilino)butanoate
CID 113292297
N-(3-methylpentan-2-yl)-4-propan-2-ylaniline
CID 43101164
N-(3-ethylpentan-2-yl)-4-ethylsulfonylaniline
CID 63838875
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148897
N-(3-methylpentan-2-yl)-4-propylaniline
CID 43096096
N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
CID 104828745
2-methyl-N-[4-(3-methylpentan-2-ylamino)phenyl]propanamide
CID 43683718
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217927
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline
CID 113412314

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpentan-2-yl)-4-methylsulfonylaniline?
The IUPAC name of N-(3-methylpentan-2-yl)-4-methylsulfonylaniline (CID 43201165) is N-(3-methylpentan-2-yl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(3-methylpentan-2-yl)-4-methylsulfonylaniline?
The canonical SMILES for N-(3-methylpentan-2-yl)-4-methylsulfonylaniline is CCC(C)C(C)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(3-methylpentan-2-yl)-4-methylsulfonylaniline?
The InChIKey is ZWLNKMBASQRRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-10(2)11(3)14-12-6-8-13(9-7-12)17(4,15)16/h6-11,14H,5H2,1-4H3.
What are the key properties of N-(3-methylpentan-2-yl)-4-methylsulfonylaniline?
N-(3-methylpentan-2-yl)-4-methylsulfonylaniline has a molecular weight of 255.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentan-2-yl)-4-methylsulfonylaniline is sourced from PubChem (CID 43201165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).