[3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite

C23H26ClNO5S2 — CID 174419730

IUPAC[3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite
SMILESCC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(OS(=O)O)c-2cc1
InChIInChI=1S/C23H26ClNO5S2/c1-16(2)17-6-12-21-18(15-23(30-31(26)27)22(21)13-7-17)5-3-4-14-25-32(28,29)20-10-8-19(24)9-11-20/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,26,27)
InChIKeyBVUNRUAUSVCCFX-UHFFFAOYSA-N
MW496.05 g/mol
LogP5.38
Rot. Bonds10

About [3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite

[3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite (PubChem CID 174419730) has the molecular formula C23H26ClNO5S2 and a molecular weight of 496.05 g/mol. Its IUPAC name is [3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite.

Molecular Properties

Compound Name[3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite
PubChem CID174419730
Molecular FormulaC23H26ClNO5S2
Molecular Weight496.05 g/mol
Exact Mass495.09
IUPAC Name[3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite
SMILESCC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(OS(=O)O)c-2cc1
InChIInChI=1S/C23H26ClNO5S2/c1-16(2)17-6-12-21-18(15-23(30-31(26)27)22(21)13-7-17)5-3-4-14-25-32(28,29)20-10-8-19(24)9-11-20/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,26,27)
InChIKeyBVUNRUAUSVCCFX-UHFFFAOYSA-N
XLogP5.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid
CID 139605621
methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate
CID 67895171
3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid
CID 57084730
methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate
CID 15020264
sodium 6-(1-hydroxypropan-2-yl)-3-[4-[(4-methylphenyl)sulfonylamino]butyl]azulene-1-sulfonate
CID 139605612
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
4-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 107849052
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
4-chloro-N-[(2S)-2-methyl-4-(6-propan-2-ylazulen-1-yl)butyl]benzenesulfonamide
CID 15020275
N-(3-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
CID 64913123
4-chloro-N-(7-chloro-6-oxoheptyl)benzenesulfonamide
CID 171348226
4-chloro-N-(5-chloro-4-methylpentyl)benzenesulfonamide
CID 106158848

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite?
The IUPAC name of [3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite (CID 174419730) is [3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite.
What is the SMILES notation for [3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite?
The canonical SMILES for [3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite is CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(OS(=O)O)c-2cc1.
What is the InChIKey of [3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite?
The InChIKey is BVUNRUAUSVCCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO5S2/c1-16(2)17-6-12-21-18(15-23(30-31(26)27)22(21)13-7-17)5-3-4-14-25-32(28,29)20-10-8-19(24)9-11-20/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,26,27).
What are the key properties of [3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite?
[3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite has a molecular weight of 496.05 g/mol, XLogP of 5.38, 10 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]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite is sourced from PubChem (CID 174419730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).