N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline

C13H20N2O2S — CID 66006290

IUPACN-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCC2CC(N)C2)cc1
InChIInChI=1S/C13H20N2O2S/c1-2-18(16,17)13-5-3-12(4-6-13)15-9-10-7-11(14)8-10/h3-6,10-11,15H,2,7-9,14H2,1H3
InChIKeyVSJGUTOMNQHKJG-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.63
Rot. Bonds5

About N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline

N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline (PubChem CID 66006290) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline
PubChem CID66006290
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCC2CC(N)C2)cc1
InChIInChI=1S/C13H20N2O2S/c1-2-18(16,17)13-5-3-12(4-6-13)15-9-10-7-11(14)8-10/h3-6,10-11,15H,2,7-9,14H2,1H3
InChIKeyVSJGUTOMNQHKJG-UHFFFAOYSA-N
XLogP1.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-aminocyclohexyl)methyl]-4-ethylsulfonylaniline
CID 106128111
3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol
CID 66006142
4-ethylsulfonyl-N-[(3-methylcyclopentyl)methyl]aniline
CID 107413945
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline
CID 63899170
4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]benzenesulfonamide
CID 61012057
4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106027245
N-(4-ethylcyclohexyl)-4-ethylsulfonylaniline
CID 43689650
4-(cyclopropylmethylamino)-N-ethylbenzenesulfonamide
CID 43453957
4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340
N-(2,2-dimethylbutyl)-4-ethylsulfonylaniline
CID 103462508
4-ethylsulfonyl-N-(3-methylcyclobutyl)aniline
CID 113467284
4-ethylsulfonyl-N-pentylaniline
CID 43453358

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline?
The IUPAC name of N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline (CID 66006290) is N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline.
What is the SMILES notation for N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline?
The canonical SMILES for N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NCC2CC(N)C2)cc1.
What is the InChIKey of N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline?
The InChIKey is VSJGUTOMNQHKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-18(16,17)13-5-3-12(4-6-13)15-9-10-7-11(14)8-10/h3-6,10-11,15H,2,7-9,14H2,1H3.
What are the key properties of N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline?
N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline has a molecular weight of 268.38 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline is sourced from PubChem (CID 66006290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).