N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine

C17H28FN3O2S — CID 136520496

IUPACN-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C17H28FN3O2S/c1-13(12-24(4,22)23)19-14(2)16-11-15(18)5-6-17(16)21-9-7-20(3)8-10-21/h5-6,11,13-14,19H,7-10,12H2,1-4H3
InChIKeyHUOZNIJZIRAREC-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.66
Rot. Bonds6

About N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine

N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine (PubChem CID 136520496) has the molecular formula C17H28FN3O2S and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine
PubChem CID136520496
Molecular FormulaC17H28FN3O2S
Molecular Weight357.50 g/mol
Exact Mass357.19
IUPAC NameN-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C17H28FN3O2S/c1-13(12-24(4,22)23)19-14(2)16-11-15(18)5-6-17(16)21-9-7-20(3)8-10-21/h5-6,11,13-14,19H,7-10,12H2,1-4H3
InChIKeyHUOZNIJZIRAREC-UHFFFAOYSA-N
XLogP1.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-fluorophenyl)-2,2-dioxido-3,4-dihydro-1H-2,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 25109439
3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxido-3,4-dihydro-1H-2,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 25109441
3-[1-(2,6-difluorophenyl)-2,2-dioxido-3,4-dihydro-1H-2,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 25109445
3-(6-fluoro-2,2-dioxido-1-phenyl-3,4-dihydro-1H-2,1-benzothiazin-3-yl)-N-methylpropan-1-amine
CID 25109651
3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxido-3,4-dihydro-1H-2,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 46881677
3-[1-(2-fluorophenyl)-2,2-dioxido-3,4-dihydro-1H-2,1-benzothiazin-3-yl]-N-methylpropan-1-amine hydrochloride
CID 52947784
(4-Anilino-1,1-dioxidotetrahydro-3-thienyl)benzylamine
CID 2941432
1-(Benzylsulfonyl)-4-(2-methylphenyl)piperazine
CID 6467596
3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2lambda6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 52945369
3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2lambda6,1-benzothiazin-3-yl)-N-methylpropan-1-amine;hydrochloride
CID 52946564
3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2lambda6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 52947785
3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2lambda6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 52947796

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine (CID 136520496) is N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is HUOZNIJZIRAREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2S/c1-13(12-24(4,22)23)19-14(2)16-11-15(18)5-6-17(16)21-9-7-20(3)8-10-21/h5-6,11,13-14,19H,7-10,12H2,1-4H3.
What are the key properties of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine?
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine has a molecular weight of 357.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 136520496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).