3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid

C24H28ClNO5S2 — CID 57084730

IUPAC3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid
SMILESCC(CCCc1cc(S(=O)(=O)O)c2ccc(C(C)C)ccc1-2)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClNO5S2/c1-16(2)18-7-13-22-19(15-24(33(29,30)31)23(22)14-8-18)6-4-5-17(3)26-32(27,28)21-11-9-20(25)10-12-21/h7-17,26H,4-6H2,1-3H3,(H,29,30,31)
InChIKeyQKAYEBASEDISKD-UHFFFAOYSA-N
MW510.08 g/mol
LogP5.50
Rot. Bonds9

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

3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid (PubChem CID 57084730) has the molecular formula C24H28ClNO5S2 and a molecular weight of 510.08 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid
PubChem CID57084730
Molecular FormulaC24H28ClNO5S2
Molecular Weight510.08 g/mol
Exact Mass509.11
IUPAC Name3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid
SMILESCC(CCCc1cc(S(=O)(=O)O)c2ccc(C(C)C)ccc1-2)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClNO5S2/c1-16(2)18-7-13-22-19(15-24(33(29,30)31)23(22)14-8-18)6-4-5-17(3)26-32(27,28)21-11-9-20(25)10-12-21/h7-17,26H,4-6H2,1-3H3,(H,29,30,31)
InChIKeyQKAYEBASEDISKD-UHFFFAOYSA-N
XLogP5.50
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite
CID 174419730
methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate
CID 15020264
3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid
CID 139605621
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
4-(1-aminoethyl)-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61470980
4-propan-2-yl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711635
4-hydroxy-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61470475
4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662676
CID 172733861
CID 172733861
4-chloro-N-[(2S)-2-methyl-4-(6-propan-2-ylazulen-1-yl)butyl]benzenesulfonamide
CID 15020275
methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate
CID 67895171
sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid
CID 173409983

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid?
The IUPAC name of 3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid (CID 57084730) is 3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid?
The canonical SMILES for 3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid is CC(CCCc1cc(S(=O)(=O)O)c2ccc(C(C)C)ccc1-2)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid?
The InChIKey is QKAYEBASEDISKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO5S2/c1-16(2)18-7-13-22-19(15-24(33(29,30)31)23(22)14-8-18)6-4-5-17(3)26-32(27,28)21-11-9-20(25)10-12-21/h7-17,26H,4-6H2,1-3H3,(H,29,30,31).
What are the key properties of 3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid?
3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid has a molecular weight of 510.08 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid is sourced from PubChem (CID 57084730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).