3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid

C24H26ClNO5S — CID 139605621

IUPAC3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid
SMILESCC(CO)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C24H26ClNO5S/c1-16(15-27)17-5-11-21-18(14-23(24(28)29)22(21)12-6-17)4-2-3-13-26-32(30,31)20-9-7-19(25)8-10-20/h5-12,14,16,26-27H,2-4,13,15H2,1H3,(H,28,29)
InChIKeyUUVZJTZYIWVDRY-UHFFFAOYSA-N
MW475.99 g/mol
LogP4.54
Rot. Bonds10

About 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid

3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid (PubChem CID 139605621) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid
PubChem CID139605621
Molecular FormulaC24H26ClNO5S
Molecular Weight475.99 g/mol
Exact Mass475.12
IUPAC Name3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid
SMILESCC(CO)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C24H26ClNO5S/c1-16(15-27)17-5-11-21-18(14-23(24(28)29)22(21)12-6-17)4-2-3-13-26-32(30,31)20-9-7-19(25)8-10-20/h5-12,14,16,26-27H,2-4,13,15H2,1H3,(H,28,29)
InChIKeyUUVZJTZYIWVDRY-UHFFFAOYSA-N
XLogP4.54
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.99
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate
CID 139605612
[3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite
CID 174419730
3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid
CID 15020267
methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate
CID 15020264
methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate
CID 67895171
3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 19914796
5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid
CID 25175267
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid
CID 57084730
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid
CID 150676400
4-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 107849052

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid?
The IUPAC name of 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid (CID 139605621) is 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid?
The canonical SMILES for 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid is CC(CO)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-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid?
The InChIKey is UUVZJTZYIWVDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5S/c1-16(15-27)17-5-11-21-18(14-23(24(28)29)22(21)12-6-17)4-2-3-13-26-32(30,31)20-9-7-19(25)8-10-20/h5-12,14,16,26-27H,2-4,13,15H2,1H3,(H,28,29).
What are the key properties of 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid?
3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid has a molecular weight of 475.99 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid is sourced from PubChem (CID 139605621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).