3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid

C25H29NO4S — CID 10003328

IUPAC3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C25H29NO4S/c1-18(2)19-12-14-22-20(17-24(25(27)28)23(22)15-13-19)9-5-4-8-16-26-31(29,30)21-10-6-3-7-11-21/h3,6-7,10-15,17-18,26H,4-5,8-9,16H2,1-2H3,(H,27,28)
InChIKeyHKVGXASPMXYXFW-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.30
Rot. Bonds10

About 3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid

3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid (PubChem CID 10003328) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid
PubChem CID10003328
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C25H29NO4S/c1-18(2)19-12-14-22-20(17-24(25(27)28)23(22)15-13-19)9-5-4-8-16-26-31(29,30)21-10-6-3-7-11-21/h3,6-7,10-15,17-18,26H,4-5,8-9,16H2,1-2H3,(H,27,28)
InChIKeyHKVGXASPMXYXFW-UHFFFAOYSA-N
XLogP5.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.30
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-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid (CID 10003328) is 3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid is CC(C)c1ccc2c(CCCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1.
What is the InChIKey of 3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is HKVGXASPMXYXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-18(2)19-12-14-22-20(17-24(25(27)28)23(22)15-13-19)9-5-4-8-16-26-31(29,30)21-10-6-3-7-11-21/h3,6-7,10-15,17-18,26H,4-5,8-9,16H2,1-2H3,(H,27,28).
What are the key properties of 3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid?
3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 439.58 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 10003328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).