N-(3,3-dimethylbutyl)-4-methylsulfonylaniline

C13H21NO2S — CID 60911880

IUPACN-(3,3-dimethylbutyl)-4-methylsulfonylaniline
SMILESCC(C)(C)CCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S/c1-13(2,3)9-10-14-11-5-7-12(8-6-11)17(4,15)16/h5-8,14H,9-10H2,1-4H3
InChIKeyMHEPUTPAKZTMRG-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.94
Rot. Bonds4

About N-(3,3-dimethylbutyl)-4-methylsulfonylaniline

N-(3,3-dimethylbutyl)-4-methylsulfonylaniline (PubChem CID 60911880) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4-methylsulfonylaniline
PubChem CID60911880
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-(3,3-dimethylbutyl)-4-methylsulfonylaniline
SMILESCC(C)(C)CCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S/c1-13(2,3)9-10-14-11-5-7-12(8-6-11)17(4,15)16/h5-8,14H,9-10H2,1-4H3
InChIKeyMHEPUTPAKZTMRG-UHFFFAOYSA-N
XLogP2.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
CID 115201713
4-methylsulfonyl-N-nonylaniline
CID 43129285
N-but-3-ynyl-4-methylsulfonylaniline
CID 63654849
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline
CID 114471944
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline
CID 113412235
N-ethyl-2-(4-methylsulfonylanilino)ethanesulfonamide
CID 106338116
4-chloro-N-(3,3-dimethylbutyl)aniline
CID 63422383
2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
CID 113283230
N-fluoro-4-methylsulfonylaniline
CID 87383666

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4-methylsulfonylaniline?
The IUPAC name of N-(3,3-dimethylbutyl)-4-methylsulfonylaniline (CID 60911880) is N-(3,3-dimethylbutyl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4-methylsulfonylaniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-4-methylsulfonylaniline is CC(C)(C)CCNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(3,3-dimethylbutyl)-4-methylsulfonylaniline?
The InChIKey is MHEPUTPAKZTMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,3)9-10-14-11-5-7-12(8-6-11)17(4,15)16/h5-8,14H,9-10H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-4-methylsulfonylaniline?
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline has a molecular weight of 255.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4-methylsulfonylaniline is sourced from PubChem (CID 60911880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).