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

C22H23NO4S — CID 10318638

IUPAC3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C22H23NO4S/c1-15(2)16-8-10-19-17(14-21(22(24)25)20(19)11-9-16)12-13-23-28(26,27)18-6-4-3-5-7-18/h3-11,14-15,23H,12-13H2,1-2H3,(H,24,25)
InChIKeyZAJRRDSSESAQIO-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.13
Rot. Bonds7

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

3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid (PubChem CID 10318638) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid
PubChem CID10318638
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C22H23NO4S/c1-15(2)16-8-10-19-17(14-21(22(24)25)20(19)11-9-16)12-13-23-28(26,27)18-6-4-3-5-7-18/h3-11,14-15,23H,12-13H2,1-2H3,(H,24,25)
InChIKeyZAJRRDSSESAQIO-UHFFFAOYSA-N
XLogP4.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid (CID 10318638) is 3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid is CC(C)c1ccc2c(CCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1.
What is the InChIKey of 3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is ZAJRRDSSESAQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-15(2)16-8-10-19-17(14-21(22(24)25)20(19)11-9-16)12-13-23-28(26,27)18-6-4-3-5-7-18/h3-11,14-15,23H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid?
3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonamido)ethyl]-6-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 10318638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).