N-(2-methylbutyl)-3-methylsulfonylaniline

C12H19NO2S — CID 60924452

IUPACN-(2-methylbutyl)-3-methylsulfonylaniline
SMILESCCC(C)CNc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H19NO2S/c1-4-10(2)9-13-11-6-5-7-12(8-11)16(3,14)15/h5-8,10,13H,4,9H2,1-3H3
InChIKeyCEYKXJHKSGLVQE-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.55
Rot. Bonds5

About N-(2-methylbutyl)-3-methylsulfonylaniline

N-(2-methylbutyl)-3-methylsulfonylaniline (PubChem CID 60924452) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-(2-methylbutyl)-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-(2-methylbutyl)-3-methylsulfonylaniline
PubChem CID60924452
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-(2-methylbutyl)-3-methylsulfonylaniline
SMILESCCC(C)CNc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H19NO2S/c1-4-10(2)9-13-11-6-5-7-12(8-11)16(3,14)15/h5-8,10,13H,4,9H2,1-3H3
InChIKeyCEYKXJHKSGLVQE-UHFFFAOYSA-N
XLogP2.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-methylheptan-3-yl)-3-methylsulfonylaniline
CID 54861663
3-methyl-N-(2-methylbutyl)aniline
CID 43103774
2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline
CID 43682056
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
2-ethyl-N-(3-methylsulfonylphenyl)butanamide
CID 47118406
N-methyl-3-(2-methylpropylamino)benzenesulfonamide
CID 43688509
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
N-(2-methylbutyl)-3-pyrrol-1-ylaniline
CID 43732946
N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)pentan-1-amine
CID 115846387
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline
CID 60924451
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-3-methylsulfonylaniline?
The IUPAC name of N-(2-methylbutyl)-3-methylsulfonylaniline (CID 60924452) is N-(2-methylbutyl)-3-methylsulfonylaniline.
What is the SMILES notation for N-(2-methylbutyl)-3-methylsulfonylaniline?
The canonical SMILES for N-(2-methylbutyl)-3-methylsulfonylaniline is CCC(C)CNc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(2-methylbutyl)-3-methylsulfonylaniline?
The InChIKey is CEYKXJHKSGLVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-10(2)9-13-11-6-5-7-12(8-11)16(3,14)15/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of N-(2-methylbutyl)-3-methylsulfonylaniline?
N-(2-methylbutyl)-3-methylsulfonylaniline has a molecular weight of 241.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-3-methylsulfonylaniline is sourced from PubChem (CID 60924452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).