2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid

C25H41NO5S — CID 141223658

IUPAC2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OC)c(S(=O)(=O)O)c1
InChIInChI=1S/C25H41NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)26-22-19-20-23(31-2)24(21-22)32(28,29)30/h10-11,19-21H,3-9,12-18H2,1-2H3,(H,26,27)(H,28,29,30)/b11-10-
InChIKeyYLUADVIHVIBIHO-KHPPLWFESA-N
MW467.67 g/mol
LogP6.92
Rot. Bonds18

About 2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid

2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid (PubChem CID 141223658) has the molecular formula C25H41NO5S and a molecular weight of 467.67 g/mol. Its IUPAC name is 2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
PubChem CID141223658
Molecular FormulaC25H41NO5S
Molecular Weight467.67 g/mol
Exact Mass467.27
IUPAC Name2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OC)c(S(=O)(=O)O)c1
InChIInChI=1S/C25H41NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)26-22-19-20-23(31-2)24(21-22)32(28,29)30/h10-11,19-21H,3-9,12-18H2,1-2H3,(H,26,27)(H,28,29,30)/b11-10-
InChIKeyYLUADVIHVIBIHO-KHPPLWFESA-N
XLogP6.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.67
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
CID 114752088
N-(3-amino-4-methoxyphenyl)octanamide
CID 43599945
N-(3-amino-4-methoxyphenyl)octadecanamide
CID 11361725
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)hexanamide
CID 8800294
(E)-N-(2,4,6-trimethoxyphenyl)icos-11-enamide
CID 67862538
(Z)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide
CID 14157095
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
4-methoxy-N-(4-methoxy-3-sulfamoylphenyl)butanamide
CID 47245842
N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide
CID 54406866
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid (CID 141223658) is 2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OC)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid?
The InChIKey is YLUADVIHVIBIHO-KHPPLWFESA-N. The full InChI is InChI=1S/C25H41NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)26-22-19-20-23(31-2)24(21-22)32(28,29)30/h10-11,19-21H,3-9,12-18H2,1-2H3,(H,26,27)(H,28,29,30)/b11-10-.
What are the key properties of 2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid?
2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid has a molecular weight of 467.67 g/mol, XLogP of 6.92, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 141223658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).