3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid

C17H26FNO3S — CID 11501070

IUPAC3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)/C=C/[C@@H](Cc1ccc(F)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C17H26FNO3S/c1-17(2,3)10-9-16(19-11-4-12-23(20,21)22)13-14-5-7-15(18)8-6-14/h5-10,16,19H,4,11-13H2,1-3H3,(H,20,21,22)/b10-9+/t16-/m0/s1
InChIKeyMKHRWBPCRGLXKX-SCOAYWHSSA-N
MW343.46 g/mol
LogP3.21
Rot. Bonds8

About 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid

3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid (PubChem CID 11501070) has the molecular formula C17H26FNO3S and a molecular weight of 343.46 g/mol. Its IUPAC name is 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
PubChem CID11501070
Molecular FormulaC17H26FNO3S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)/C=C/[C@@H](Cc1ccc(F)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C17H26FNO3S/c1-17(2,3)10-9-16(19-11-4-12-23(20,21)22)13-14-5-7-15(18)8-6-14/h5-10,16,19H,4,11-13H2,1-3H3,(H,20,21,22)/b10-9+/t16-/m0/s1
InChIKeyMKHRWBPCRGLXKX-SCOAYWHSSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid with MolForge

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Related Compounds

Ethanethiol, 2-(4-phenylbutyl)amino-, hydrogen sulfate (ester)
CID 90110
N-cyclohexyl-2-(2-phenylethylamino)ethanesulfonamide
CID 45479967
N-benzyl-2-(octylamino)ethanesulfonamide
CID 45479985
N-benzyl-2-(butylamino)ethanesulfonamide
CID 45479989
(R)-N-(2-((3-Fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053479
Amphetamine methanesulfonate
CID 197179
N-octyl-2-(phenethylamino)ethanesulfonamide
CID 45479968
2-(benzylamino)-N-octylethanesulfonamide
CID 45479974
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide
CID 53315613
(S)-N-(2((3-fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053478
Ethanethiol, 2-phenethylamino-, hydrogen sulfate (ester)
CID 70376
Ethanethiol, 2-((3-phenylpropyl)amino)-, hydrogen sulfate (ester)
CID 70392

Frequently Asked Questions

What is the IUPAC name of 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid (CID 11501070) is 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid is CC(C)(C)/C=C/[C@@H](Cc1ccc(F)cc1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is MKHRWBPCRGLXKX-SCOAYWHSSA-N. The full InChI is InChI=1S/C17H26FNO3S/c1-17(2,3)10-9-16(19-11-4-12-23(20,21)22)13-14-5-7-15(18)8-6-14/h5-10,16,19H,4,11-13H2,1-3H3,(H,20,21,22)/b10-9+/t16-/m0/s1.
What are the key properties of 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 343.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E,2R)-1-(4-fluorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 11501070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).