3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid

C24H26ClNO4S — CID 10095756

IUPAC3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C24H26ClNO4S/c1-16(2)17-6-12-21-18(15-23(24(27)28)22(21)13-7-17)5-3-4-14-26-31(29,30)20-10-8-19(25)9-11-20/h6-13,15-16,26H,3-5,14H2,1-2H3,(H,27,28)
InChIKeyWJIVAQHWROOHNJ-UHFFFAOYSA-N
MW460.00 g/mol
LogP5.57
Rot. Bonds9

About 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid

3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid (PubChem CID 10095756) has the molecular formula C24H26ClNO4S and a molecular weight of 460.00 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
PubChem CID10095756
Molecular FormulaC24H26ClNO4S
Molecular Weight460.00 g/mol
Exact Mass459.13
IUPAC Name3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C24H26ClNO4S/c1-16(2)17-6-12-21-18(15-23(24(27)28)22(21)13-7-17)5-3-4-14-26-31(29,30)20-10-8-19(25)9-11-20/h6-13,15-16,26H,3-5,14H2,1-2H3,(H,27,28)
InChIKeyWJIVAQHWROOHNJ-UHFFFAOYSA-N
XLogP5.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 55.57
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid (CID 10095756) is 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid is CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)O)c-2cc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is WJIVAQHWROOHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4S/c1-16(2)17-6-12-21-18(15-23(24(27)28)22(21)13-7-17)5-3-4-14-26-31(29,30)20-10-8-19(25)9-11-20/h6-13,15-16,26H,3-5,14H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 460.00 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 10095756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).