N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide

C21H35FN2O2S — CID 54487383

IUPACN-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide
SMILESCCN(CCC=Cc1ccc(NS(C)(=O)=O)cc1)CCCCCC(C)(C)F
InChIInChI=1S/C21H35FN2O2S/c1-5-24(17-9-6-8-16-21(2,3)22)18-10-7-11-19-12-14-20(15-13-19)23-27(4,25)26/h7,11-15,23H,5-6,8-10,16-18H2,1-4H3
InChIKeyXTGVXVASMAODGL-UHFFFAOYSA-N
MW398.59 g/mol
LogP5.09
Rot. Bonds13

About N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide

N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide (PubChem CID 54487383) has the molecular formula C21H35FN2O2S and a molecular weight of 398.59 g/mol. Its IUPAC name is N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide
PubChem CID54487383
Molecular FormulaC21H35FN2O2S
Molecular Weight398.59 g/mol
Exact Mass398.24
IUPAC NameN-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide
SMILESCCN(CCC=Cc1ccc(NS(C)(=O)=O)cc1)CCCCCC(C)(C)F
InChIInChI=1S/C21H35FN2O2S/c1-5-24(17-9-6-8-16-21(2,3)22)18-10-7-11-19-12-14-20(15-13-19)23-27(4,25)26/h7,11-15,23H,5-6,8-10,16-18H2,1-4H3
InChIKeyXTGVXVASMAODGL-UHFFFAOYSA-N
XLogP5.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dimethyl-N'-p-tolylsulphamide
CID 738302
N-(4-Methylphenyl)methanesulfonamide
CID 835475
Mls002638339
CID 224941
N-{4-[4-(4-Benzyl-piperidin-1-yl)-but-1-ynyl]-phenyl}-methanesulfonamide
CID 10715785
N-{4-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-phenyl}-methanesulfonamide
CID 10833784
N-[4-[2-[benzyl(methyl)amino]ethyl]phenyl]methanesulfonamide
CID 11782125
N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide
CID 71583945
N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide
CID 71583946
4-((1-Pyrrolidinylsulfonyl)methyl)benzenamine
CID 11184058
4'-Methyldodecane-1-sulfonanilide
CID 20576485
[(Dimethylamino)sulfonyl](4-butylphenyl)amine
CID 2162823
N-{4-[5-(4-Benzyl-piperidin-1-yl)-pent-1-ynyl]-phenyl}-methanesulfonamide
CID 10645264

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide (CID 54487383) is N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide is CCN(CCC=Cc1ccc(NS(C)(=O)=O)cc1)CCCCCC(C)(C)F.
What is the InChIKey of N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide?
The InChIKey is XTGVXVASMAODGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN2O2S/c1-5-24(17-9-6-8-16-21(2,3)22)18-10-7-11-19-12-14-20(15-13-19)23-27(4,25)26/h7,11-15,23H,5-6,8-10,16-18H2,1-4H3.
What are the key properties of N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide?
N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide has a molecular weight of 398.59 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[ethyl-(6-fluoro-6-methylheptyl)amino]but-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 54487383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).