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

C27H33NO4S — CID 10027602

IUPAC3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCCCCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C27H33NO4S/c1-20(2)21-14-16-24-22(19-26(27(29)30)25(24)17-15-21)11-7-4-3-5-10-18-28-33(31,32)23-12-8-6-9-13-23/h6,8-9,12-17,19-20,28H,3-5,7,10-11,18H2,1-2H3,(H,29,30)
InChIKeyXCARIGILPOERCX-UHFFFAOYSA-N
MW467.63 g/mol
LogP6.08
Rot. Bonds12

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

3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid (PubChem CID 10027602) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is 3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid
PubChem CID10027602
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC Name3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCCCCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C27H33NO4S/c1-20(2)21-14-16-24-22(19-26(27(29)30)25(24)17-15-21)11-7-4-3-5-10-18-28-33(31,32)23-12-8-6-9-13-23/h6,8-9,12-17,19-20,28H,3-5,7,10-11,18H2,1-2H3,(H,29,30)
InChIKeyXCARIGILPOERCX-UHFFFAOYSA-N
XLogP6.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 56.08
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-[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-[(4-Fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10072108
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-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid (CID 10027602) is 3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid is CC(C)c1ccc2c(CCCCCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1.
What is the InChIKey of 3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is XCARIGILPOERCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-20(2)21-14-16-24-22(19-26(27(29)30)25(24)17-15-21)11-7-4-3-5-10-18-28-33(31,32)23-12-8-6-9-13-23/h6,8-9,12-17,19-20,28H,3-5,7,10-11,18H2,1-2H3,(H,29,30).
What are the key properties of 3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid?
3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 467.63 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 10027602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).