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

C24H26FNO4S — CID 10072108

IUPAC3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(F)cc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C24H26FNO4S/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)
InChIKeyNMFOFAKOZUXHEU-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.05
Rot. Bonds9

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

3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid (PubChem CID 10072108) has the molecular formula C24H26FNO4S and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
PubChem CID10072108
Molecular FormulaC24H26FNO4S
Molecular Weight443.54 g/mol
Exact Mass443.16
IUPAC Name3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(F)cc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C24H26FNO4S/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)
InChIKeyNMFOFAKOZUXHEU-UHFFFAOYSA-N
XLogP5.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.05
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-[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-(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
3-[4-(Benzenesulfonamido)butyl]azulene-1-carboxylic acid
CID 10362543
3-[6-(Benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid
CID 10366662

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid (CID 10072108) is 3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid is CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(F)cc3)cc(C(=O)O)c-2cc1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is NMFOFAKOZUXHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4S/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-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 443.54 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 10072108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).