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

C17H26ClNO3S — CID 59771530

IUPAC3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)/C=C/[C@H](Cc1ccc(Cl)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C17H26ClNO3S/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-/m1/s1
InChIKeyCFSXIOITOPIKBE-ZNFPLGDCSA-N
MW359.92 g/mol
LogP3.72
Rot. Bonds8

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

3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771530) has the molecular formula C17H26ClNO3S and a molecular weight of 359.92 g/mol. Its IUPAC name is 3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771530
Molecular FormulaC17H26ClNO3S
Molecular Weight359.92 g/mol
Exact Mass359.13
IUPAC Name3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)/C=C/[C@H](Cc1ccc(Cl)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C17H26ClNO3S/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-/m1/s1
InChIKeyCFSXIOITOPIKBE-ZNFPLGDCSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 53.72
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,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid with MolForge

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Related Compounds

3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 90946996
3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 59771699
3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid
CID 72557327
3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid
CID 91102068
3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771576
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 91420498
3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
CID 12544213
3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid
CID 59771621
(E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid
CID 58052940
ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
CID 142978331

Frequently Asked Questions

What is the IUPAC name of 3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid (CID 59771530) is 3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid is CC(C)(C)/C=C/[C@H](Cc1ccc(Cl)cc1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is CFSXIOITOPIKBE-ZNFPLGDCSA-N. The full InChI is InChI=1S/C17H26ClNO3S/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-/m1/s1.
What are the key properties of 3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 359.92 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).