N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline

C13H21NO2S — CID 104828745

IUPACN-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1)C(C)(C)C
InChIInChI=1S/C13H21NO2S/c1-10(13(2,3)4)14-11-6-8-12(9-7-11)17(5,15)16/h6-10,14H,1-5H3
InChIKeyNVMBWVCOQFWHJM-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.94
Rot. Bonds3

About N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline

N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline (PubChem CID 104828745) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
PubChem CID104828745
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1)C(C)(C)C
InChIInChI=1S/C13H21NO2S/c1-10(13(2,3)4)14-11-6-8-12(9-7-11)17(5,15)16/h6-10,14H,1-5H3
InChIKeyNVMBWVCOQFWHJM-UHFFFAOYSA-N
XLogP2.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

N-(1,1-difluoropropan-2-yl)-4-methylsulfonylaniline
CID 102867799
N-(3-methylpentan-2-yl)-4-methylsulfonylaniline
CID 43201165
4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine
CID 114178237
2,4-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 66178421
4-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43194681
4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43124343
N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline
CID 65029284
N-fluoro-4-methylsulfonylaniline
CID 87383666
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
2-methyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 65035671
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
(2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 97350854

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline (CID 104828745) is N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline is CC(Nc1ccc(S(C)(=O)=O)cc1)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline?
The InChIKey is NVMBWVCOQFWHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(13(2,3)4)14-11-6-8-12(9-7-11)17(5,15)16/h6-10,14H,1-5H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline?
N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline has a molecular weight of 255.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline is sourced from PubChem (CID 104828745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).