3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid

C16H24ClNO3S — CID 72557327

IUPAC3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)C=CC(NCCCS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO3S/c1-16(2,3)10-9-15(13-5-7-14(17)8-6-13)18-11-4-12-22(19,20)21/h5-10,15,18H,4,11-12H2,1-3H3,(H,19,20,21)
InChIKeyTXQLFEABHJDZKL-UHFFFAOYSA-N
MW345.89 g/mol
LogP3.85
Rot. Bonds7

About 3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid

3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid (PubChem CID 72557327) has the molecular formula C16H24ClNO3S and a molecular weight of 345.89 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid
PubChem CID72557327
Molecular FormulaC16H24ClNO3S
Molecular Weight345.89 g/mol
Exact Mass345.12
IUPAC Name3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)C=CC(NCCCS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO3S/c1-16(2,3)10-9-15(13-5-7-14(17)8-6-13)18-11-4-12-22(19,20)21/h5-10,15,18H,4,11-12H2,1-3H3,(H,19,20,21)
InChIKeyTXQLFEABHJDZKL-UHFFFAOYSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 53.85
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'}

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Related Compounds

3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid
CID 91102068
3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 59771530
3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771576
3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 59771699
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
(4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 141235325
3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
CID 12544213
3-[[(E,3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771595
3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 90714212
3-[[(E,3S)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771729

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid (CID 72557327) is 3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid is CC(C)(C)C=CC(NCCCS(=O)(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid?
The InChIKey is TXQLFEABHJDZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3S/c1-16(2,3)10-9-15(13-5-7-14(17)8-6-13)18-11-4-12-22(19,20)21/h5-10,15,18H,4,11-12H2,1-3H3,(H,19,20,21).
What are the key properties of 3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid?
3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid has a molecular weight of 345.89 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 72557327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).