2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid

C31H53NO4S — CID 175084726

IUPAC2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CC)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C31H53NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31(33)32-29(4-2)28-25-23-24-26-30(28)37(34,35)36/h11-12,23-26,29H,3-10,13-22,27H2,1-2H3,(H,32,33)(H,34,35,36)/b12-11-
InChIKeyCZGOJRXCZIDZDW-QXMHVHEDSA-N
MW535.84 g/mol
LogP9.10
Rot. Bonds23

About 2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid

2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid (PubChem CID 175084726) has the molecular formula C31H53NO4S and a molecular weight of 535.84 g/mol. Its IUPAC name is 2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid
PubChem CID175084726
Molecular FormulaC31H53NO4S
Molecular Weight535.84 g/mol
Exact Mass535.37
IUPAC Name2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CC)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C31H53NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31(33)32-29(4-2)28-25-23-24-26-30(28)37(34,35)36/h11-12,23-26,29H,3-10,13-22,27H2,1-2H3,(H,32,33)(H,34,35,36)/b12-11-
InChIKeyCZGOJRXCZIDZDW-QXMHVHEDSA-N
XLogP9.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.84
LogP ≤ 59.10
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

(Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide
CID 175384942
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
(Z)-N-[2,6-di(propan-2-yl)phenyl]nonadec-10-enamide
CID 71684537
N-phenyldocos-13-enamide
CID 54224492
(Z)-N-phenyloctadec-9-enamide
CID 5354590
2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid
CID 90967618
(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide
CID 6436044
N-[1-(2-chlorophenyl)ethyl]heptanamide
CID 57313827
(Z)-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]octadec-9-enamide
CID 14500780

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid?
The IUPAC name of 2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid (CID 175084726) is 2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid.
What is the SMILES notation for 2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid?
The canonical SMILES for 2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CC)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid?
The InChIKey is CZGOJRXCZIDZDW-QXMHVHEDSA-N. The full InChI is InChI=1S/C31H53NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31(33)32-29(4-2)28-25-23-24-26-30(28)37(34,35)36/h11-12,23-26,29H,3-10,13-22,27H2,1-2H3,(H,32,33)(H,34,35,36)/b12-11-.
What are the key properties of 2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid?
2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid has a molecular weight of 535.84 g/mol, XLogP of 9.10, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid is sourced from PubChem (CID 175084726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).