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

C24H27NO4S — CID 10093928

IUPAC3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C24H27NO4S/c1-17(2)18-11-13-21-19(16-23(24(26)27)22(21)14-12-18)8-6-7-15-25-30(28,29)20-9-4-3-5-10-20/h3-5,9-14,16-17,25H,6-8,15H2,1-2H3,(H,26,27)
InChIKeyNABDGKYIEDLLPV-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.91
Rot. Bonds9

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

3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid (PubChem CID 10093928) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid
PubChem CID10093928
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C24H27NO4S/c1-17(2)18-11-13-21-19(16-23(24(26)27)22(21)14-12-18)8-6-7-15-25-30(28,29)20-9-4-3-5-10-20/h3-5,9-14,16-17,25H,6-8,15H2,1-2H3,(H,26,27)
InChIKeyNABDGKYIEDLLPV-UHFFFAOYSA-N
XLogP4.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.91
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

5-[(3,3-Diphenylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 2555967
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-[(4-Fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10072108
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid (CID 10093928) is 3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid is CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1.
What is the InChIKey of 3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is NABDGKYIEDLLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-17(2)18-11-13-21-19(16-23(24(26)27)22(21)14-12-18)8-6-7-15-25-30(28,29)20-9-4-3-5-10-20/h3-5,9-14,16-17,25H,6-8,15H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid?
3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 425.55 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 10093928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).