3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid

C22H23NO4S — CID 10046360

IUPAC3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid
SMILESO=C(O)c1cc(CCCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2
InChIInChI=1S/C22H23NO4S/c24-22(25)21-16-17(19-13-7-2-8-14-20(19)21)10-4-3-9-15-23-28(26,27)18-11-5-1-6-12-18/h1-2,5-8,11-14,16,23H,3-4,9-10,15H2,(H,24,25)
InChIKeyFXIUOEQFCWZJHM-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.18
Rot. Bonds9

About 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid

3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid (PubChem CID 10046360) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid
PubChem CID10046360
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid
SMILESO=C(O)c1cc(CCCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2
InChIInChI=1S/C22H23NO4S/c24-22(25)21-16-17(19-13-7-2-8-14-20(19)21)10-4-3-9-15-23-28(26,27)18-11-5-1-6-12-18/h1-2,5-8,11-14,16,23H,3-4,9-10,15H2,(H,24,25)
InChIKeyFXIUOEQFCWZJHM-UHFFFAOYSA-N
XLogP4.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic 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

3-[(2-Phenylethyl)sulfamoyl]benzoic acid
CID 2473940
3-[5-(Benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10003328
3-[7-(Benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10027602
2-[3-[4-(Benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid
CID 10071905
3-[4-[(4-Fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10072108
3-[4-(Benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10093928
3-[4-[(4-Chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10095756
3-[7-(Benzenesulfonamido)heptyl]-7-propan-2-ylazulene-1-carboxylic acid
CID 10096145
3-[7-(Benzenesulfonamido)heptyl]azulene-1-carboxylic acid
CID 10251830
3-[4-[(4-Methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10253507
3-[8-(Benzenesulfonamido)octyl]azulene-1-carboxylic acid
CID 10343155
3-[4-(Benzenesulfonamido)butyl]azulene-1-carboxylic acid
CID 10362543

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid?
The IUPAC name of 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid (CID 10046360) is 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid.
What is the SMILES notation for 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid?
The canonical SMILES for 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid is O=C(O)c1cc(CCCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2.
What is the InChIKey of 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid?
The InChIKey is FXIUOEQFCWZJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c24-22(25)21-16-17(19-13-7-2-8-14-20(19)21)10-4-3-9-15-23-28(26,27)18-11-5-1-6-12-18/h1-2,5-8,11-14,16,23H,3-4,9-10,15H2,(H,24,25).
What are the key properties of 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid?
3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonamido)pentyl]azulene-1-carboxylic acid is sourced from PubChem (CID 10046360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).