N-(2-butan-2-ylsulfonylethyl)-4-methylaniline

C13H21NO2S — CID 106512700

IUPACN-(2-butan-2-ylsulfonylethyl)-4-methylaniline
SMILESCCC(C)S(=O)(=O)CCNc1ccc(C)cc1
InChIInChI=1S/C13H21NO2S/c1-4-12(3)17(15,16)10-9-14-13-7-5-11(2)6-8-13/h5-8,12,14H,4,9-10H2,1-3H3
InChIKeyBQCMRTRKWCJEEG-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.62
Rot. Bonds6

About N-(2-butan-2-ylsulfonylethyl)-4-methylaniline

N-(2-butan-2-ylsulfonylethyl)-4-methylaniline (PubChem CID 106512700) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-(2-butan-2-ylsulfonylethyl)-4-methylaniline.

Molecular Properties

Compound NameN-(2-butan-2-ylsulfonylethyl)-4-methylaniline
PubChem CID106512700
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-(2-butan-2-ylsulfonylethyl)-4-methylaniline
SMILESCCC(C)S(=O)(=O)CCNc1ccc(C)cc1
InChIInChI=1S/C13H21NO2S/c1-4-12(3)17(15,16)10-9-14-13-7-5-11(2)6-8-13/h5-8,12,14H,4,9-10H2,1-3H3
InChIKeyBQCMRTRKWCJEEG-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-butan-2-ylsulfonylethyl)-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106722923
2-(4-methylanilino)ethyl methanesulfonate
CID 90045939
4-ethyl-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline
CID 114250217
4-fluoro-N-[2-(4-methylphenyl)sulfonylethyl]aniline
CID 106512341
4-fluoro-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723660
4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723179
2,5-dimethyl-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723108
N-(2-ethylsulfonylethyl)-4-phenylaniline
CID 62253497
4-(3-aminopentylamino)benzenesulfonamide
CID 113498131
2-(4-methylanilino)ethanethiol
CID 13460852
4-propan-2-yloxy-N-(2-propylsulfonylethyl)aniline
CID 106723145
4-methyl-N-octylaniline
CID 11816856

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylsulfonylethyl)-4-methylaniline?
The IUPAC name of N-(2-butan-2-ylsulfonylethyl)-4-methylaniline (CID 106512700) is N-(2-butan-2-ylsulfonylethyl)-4-methylaniline.
What is the SMILES notation for N-(2-butan-2-ylsulfonylethyl)-4-methylaniline?
The canonical SMILES for N-(2-butan-2-ylsulfonylethyl)-4-methylaniline is CCC(C)S(=O)(=O)CCNc1ccc(C)cc1.
What is the InChIKey of N-(2-butan-2-ylsulfonylethyl)-4-methylaniline?
The InChIKey is BQCMRTRKWCJEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-12(3)17(15,16)10-9-14-13-7-5-11(2)6-8-13/h5-8,12,14H,4,9-10H2,1-3H3.
What are the key properties of N-(2-butan-2-ylsulfonylethyl)-4-methylaniline?
N-(2-butan-2-ylsulfonylethyl)-4-methylaniline has a molecular weight of 255.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylsulfonylethyl)-4-methylaniline is sourced from PubChem (CID 106512700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).