3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid

C31H45NO6S — CID 3014843

IUPAC3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C31H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-28-21-19-26(20-22-28)30(33)25-31(34)32-27-17-16-18-29(24-27)39(35,36)37/h16-22,24H,2-15,23,25H2,1H3,(H,32,34)(H,35,36,37)
InChIKeyHFBBSAQBUZJYII-UHFFFAOYSA-N
MW559.77 g/mol
LogP8.00
Rot. Bonds21

About 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid

3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid (PubChem CID 3014843) has the molecular formula C31H45NO6S and a molecular weight of 559.77 g/mol. Its IUPAC name is 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid
PubChem CID3014843
Molecular FormulaC31H45NO6S
Molecular Weight559.77 g/mol
Exact Mass559.30
IUPAC Name3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C31H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-28-21-19-26(20-22-28)30(33)25-31(34)32-27-17-16-18-29(24-27)39(35,36)37/h16-22,24H,2-15,23,25H2,1H3,(H,32,34)(H,35,36,37)
InChIKeyHFBBSAQBUZJYII-UHFFFAOYSA-N
XLogP8.00
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
N-[3-[(2-methoxyacetyl)amino]phenyl]-4-oxo-4-(4-pentoxyphenyl)butanamide
CID 36522730
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
4-butoxy-N-[3-(hexanoylamino)phenyl]benzamide
CID 26161284
methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate
CID 139880250
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid (CID 3014843) is 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid is CCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2cccc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid?
The InChIKey is HFBBSAQBUZJYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-28-21-19-26(20-22-28)30(33)25-31(34)32-27-17-16-18-29(24-27)39(35,36)37/h16-22,24H,2-15,23,25H2,1H3,(H,32,34)(H,35,36,37).
What are the key properties of 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid?
3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid has a molecular weight of 559.77 g/mol, XLogP of 8.00, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 3014843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).