3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid

C23H25NO4S — CID 10476737

IUPAC3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid
SMILESO=C(O)c1cc(CCCCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2
InChIInChI=1S/C23H25NO4S/c25-23(26)22-17-18(20-14-8-4-9-15-21(20)22)11-5-1-2-10-16-24-29(27,28)19-12-6-3-7-13-19/h3-4,6-9,12-15,17,24H,1-2,5,10-11,16H2,(H,25,26)
InChIKeyNMFNUBPGMDEVTK-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.57
Rot. Bonds10

About 3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid

3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid (PubChem CID 10476737) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid
PubChem CID10476737
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid
SMILESO=C(O)c1cc(CCCCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2
InChIInChI=1S/C23H25NO4S/c25-23(26)22-17-18(20-14-8-4-9-15-21(20)22)11-5-1-2-10-16-24-29(27,28)19-12-6-3-7-13-19/h3-4,6-9,12-15,17,24H,1-2,5,10-11,16H2,(H,25,26)
InChIKeyNMFNUBPGMDEVTK-UHFFFAOYSA-N
XLogP4.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
3-[5-(Benzenesulfonamido)pentyl]azulene-1-carboxylic acid
CID 10046360
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid?
The IUPAC name of 3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid (CID 10476737) is 3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid.
What is the SMILES notation for 3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid?
The canonical SMILES for 3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid is O=C(O)c1cc(CCCCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2.
What is the InChIKey of 3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid?
The InChIKey is NMFNUBPGMDEVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c25-23(26)22-17-18(20-14-8-4-9-15-21(20)22)11-5-1-2-10-16-24-29(27,28)19-12-6-3-7-13-19/h3-4,6-9,12-15,17,24H,1-2,5,10-11,16H2,(H,25,26).
What are the key properties of 3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid?
3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid has a molecular weight of 411.52 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(benzenesulfonamido)hexyl]azulene-1-carboxylic acid is sourced from PubChem (CID 10476737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).