3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid

C21H21NO4S — CID 10362543

IUPAC3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid
SMILESO=C(O)c1cc(CCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2
InChIInChI=1S/C21H21NO4S/c23-21(24)20-15-16(18-12-5-2-6-13-19(18)20)9-7-8-14-22-27(25,26)17-10-3-1-4-11-17/h1-6,10-13,15,22H,7-9,14H2,(H,23,24)
InChIKeyMRHWMBMFSCOPDZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.79
Rot. Bonds8

About 3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid

3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid (PubChem CID 10362543) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid
PubChem CID10362543
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid
SMILESO=C(O)c1cc(CCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2
InChIInChI=1S/C21H21NO4S/c23-21(24)20-15-16(18-12-5-2-6-13-19(18)20)9-7-8-14-22-27(25,26)17-10-3-1-4-11-17/h1-6,10-13,15,22H,7-9,14H2,(H,23,24)
InChIKeyMRHWMBMFSCOPDZ-UHFFFAOYSA-N
XLogP3.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.79
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-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid?
The IUPAC name of 3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid (CID 10362543) is 3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid.
What is the SMILES notation for 3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid?
The canonical SMILES for 3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid is O=C(O)c1cc(CCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2.
What is the InChIKey of 3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid?
The InChIKey is MRHWMBMFSCOPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c23-21(24)20-15-16(18-12-5-2-6-13-19(18)20)9-7-8-14-22-27(25,26)17-10-3-1-4-11-17/h1-6,10-13,15,22H,7-9,14H2,(H,23,24).
What are the key properties of 3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid?
3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonamido)butyl]azulene-1-carboxylic acid is sourced from PubChem (CID 10362543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).