N-(3-methylbut-3-enyl)-4-methylsulfonylaniline

C12H17NO2S — CID 114471944

IUPACN-(3-methylbut-3-enyl)-4-methylsulfonylaniline
SMILESC=C(C)CCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO2S/c1-10(2)8-9-13-11-4-6-12(7-5-11)16(3,14)15/h4-7,13H,1,8-9H2,2-3H3
InChIKeyKXVCXGAUYNFNFX-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.47
Rot. Bonds5

About N-(3-methylbut-3-enyl)-4-methylsulfonylaniline

N-(3-methylbut-3-enyl)-4-methylsulfonylaniline (PubChem CID 114471944) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(3-methylbut-3-enyl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(3-methylbut-3-enyl)-4-methylsulfonylaniline
PubChem CID114471944
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-(3-methylbut-3-enyl)-4-methylsulfonylaniline
SMILESC=C(C)CCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO2S/c1-10(2)8-9-13-11-4-6-12(7-5-11)16(3,14)15/h4-7,13H,1,8-9H2,2-3H3
InChIKeyKXVCXGAUYNFNFX-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoprop-2-enyl)-4-methylsulfonylaniline
CID 60871653
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline
CID 114471916
N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
CID 115201713
N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline
CID 113412235
4-methylsulfonyl-N-nonylaniline
CID 43129285
N-but-3-ynyl-4-methylsulfonylaniline
CID 63654849
4-ethoxy-N-(3-methylbut-3-enyl)aniline
CID 114471877
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline
CID 113412222

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-3-enyl)-4-methylsulfonylaniline?
The IUPAC name of N-(3-methylbut-3-enyl)-4-methylsulfonylaniline (CID 114471944) is N-(3-methylbut-3-enyl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(3-methylbut-3-enyl)-4-methylsulfonylaniline?
The canonical SMILES for N-(3-methylbut-3-enyl)-4-methylsulfonylaniline is C=C(C)CCNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(3-methylbut-3-enyl)-4-methylsulfonylaniline?
The InChIKey is KXVCXGAUYNFNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-10(2)8-9-13-11-4-6-12(7-5-11)16(3,14)15/h4-7,13H,1,8-9H2,2-3H3.
What are the key properties of N-(3-methylbut-3-enyl)-4-methylsulfonylaniline?
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline has a molecular weight of 239.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-3-enyl)-4-methylsulfonylaniline is sourced from PubChem (CID 114471944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).