5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid

C26H35NO7S — CID 91970425

IUPAC5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid
SMILESCCCCCCCCOc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)O)c1
InChIInChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)
InChIKeyCMGIINZLEYERNR-UHFFFAOYSA-N
MW505.63 g/mol
LogP4.72
Rot. Bonds14

About 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid

5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid (PubChem CID 91970425) has the molecular formula C26H35NO7S and a molecular weight of 505.63 g/mol. Its IUPAC name is 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid
PubChem CID91970425
Molecular FormulaC26H35NO7S
Molecular Weight505.63 g/mol
Exact Mass505.21
IUPAC Name5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid
SMILESCCCCCCCCOc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)O)c1
InChIInChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)
InChIKeyCMGIINZLEYERNR-UHFFFAOYSA-N
XLogP4.72
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-Dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 8857900
5-(Diethylsulfamoyl)-2-methoxybenzoic acid
CID 16463044
2-Ethoxy-5-(4-methyl-1-piperazinylsulfonyl)benzoic acid
CID 12134865
4-methyl-2-oxo-2H-chromen-6-yl 3-(4-morpholinylsulfonyl)benzoate
CID 1242715
2-Phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2640663
2-(2,6-Dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 4796417
(2-Acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2123814
2-Ethoxy-5-[(4-phenylpiperidino)sulfonyl]benzenecarboxylic acid
CID 3776753
2-Methoxy-5-(4-morpholinylsulfonyl)benzoic acid
CID 737347
5-(4-Acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid
CID 91970429
(2-Methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 9104401
2-(3-Methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2506192

Frequently Asked Questions

What is the IUPAC name of 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid?
The IUPAC name of 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid (CID 91970425) is 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid.
What is the SMILES notation for 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid?
The canonical SMILES for 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid is CCCCCCCCOc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)O)c1.
What is the InChIKey of 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid?
The InChIKey is CMGIINZLEYERNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29).
What are the key properties of 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid?
5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid has a molecular weight of 505.63 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid is sourced from PubChem (CID 91970425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).