3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid

C14H19NO4S — CID 174538982

IUPAC3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid
SMILESCCCCCNC(=O)C(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H19NO4S/c1-2-3-7-10-15-14(16)13(20(17,18)19)11-12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyDOGGDLYLPKKIMG-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.22
Rot. Bonds7

About 3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid

3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid (PubChem CID 174538982) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid
PubChem CID174538982
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid
SMILESCCCCCNC(=O)C(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H19NO4S/c1-2-3-7-10-15-14(16)13(20(17,18)19)11-12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyDOGGDLYLPKKIMG-UHFFFAOYSA-N
XLogP2.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-octyl-3-phenylprop-2-enamide
CID 69178102
(E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid
CID 70229641
(Z)-1-(butylamino)-2-phenylethenol
CID 134892949
(2E)-2-benzylidene-N-(4-methoxybutyl)butanamide
CID 110617152
N-dodecyl-2-methylprop-2-enamide;styrene
CID 174861897
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
CID 13036252
3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid
CID 90793570
2-[benzenesulfonyl(methyl)amino]-N-pentylacetamide
CID 40604128
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
(2E)-2-benzylidenehexanoic acid
CID 5354388
N-[(E)-1,2-diphenylethenyl]butan-1-amine
CID 143156717

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid?
The IUPAC name of 3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid (CID 174538982) is 3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid?
The canonical SMILES for 3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid is CCCCCNC(=O)C(=Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid?
The InChIKey is DOGGDLYLPKKIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-3-7-10-15-14(16)13(20(17,18)19)11-12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,15,16)(H,17,18,19).
What are the key properties of 3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid?
3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid has a molecular weight of 297.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid is sourced from PubChem (CID 174538982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).