3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid

C26H31NO4S — CID 10366662

IUPAC3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1cccc2c(CCCCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2c1
InChIInChI=1S/C26H31NO4S/c1-19(2)20-12-10-15-23-21(18-25(26(28)29)24(23)17-20)11-6-3-4-9-16-27-32(30,31)22-13-7-5-8-14-22/h5,7-8,10,12-15,17-19,27H,3-4,6,9,11,16H2,1-2H3,(H,28,29)
InChIKeyLRDDJXRODYIBCZ-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.69
Rot. Bonds11

About 3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid

3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid (PubChem CID 10366662) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is 3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid
PubChem CID10366662
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Name3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1cccc2c(CCCCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2c1
InChIInChI=1S/C26H31NO4S/c1-19(2)20-12-10-15-23-21(18-25(26(28)29)24(23)17-20)11-6-3-4-9-16-27-32(30,31)22-13-7-5-8-14-22/h5,7-8,10,12-15,17-19,27H,3-4,6,9,11,16H2,1-2H3,(H,28,29)
InChIKeyLRDDJXRODYIBCZ-UHFFFAOYSA-N
XLogP5.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid (CID 10366662) is 3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid is CC(C)c1cccc2c(CCCCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2c1.
What is the InChIKey of 3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is LRDDJXRODYIBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-19(2)20-12-10-15-23-21(18-25(26(28)29)24(23)17-20)11-6-3-4-9-16-27-32(30,31)22-13-7-5-8-14-22/h5,7-8,10,12-15,17-19,27H,3-4,6,9,11,16H2,1-2H3,(H,28,29).
What are the key properties of 3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid?
3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 453.60 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 10366662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).