4-pentyl-3-pentylsulfonylquinoline

C19H27NO2S — CID 68571219

IUPAC4-pentyl-3-pentylsulfonylquinoline
SMILESCCCCCc1c(S(=O)(=O)CCCCC)cnc2ccccc12
InChIInChI=1S/C19H27NO2S/c1-3-5-7-12-17-16-11-8-9-13-18(16)20-15-19(17)23(21,22)14-10-6-4-2/h8-9,11,13,15H,3-7,10,12,14H2,1-2H3
InChIKeyDNWHOMRKHCOFHO-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.93
Rot. Bonds9

About 4-pentyl-3-pentylsulfonylquinoline

4-pentyl-3-pentylsulfonylquinoline (PubChem CID 68571219) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is 4-pentyl-3-pentylsulfonylquinoline.

Molecular Properties

Compound Name4-pentyl-3-pentylsulfonylquinoline
PubChem CID68571219
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name4-pentyl-3-pentylsulfonylquinoline
SMILESCCCCCc1c(S(=O)(=O)CCCCC)cnc2ccccc12
InChIInChI=1S/C19H27NO2S/c1-3-5-7-12-17-16-11-8-9-13-18(16)20-15-19(17)23(21,22)14-10-6-4-2/h8-9,11,13,15H,3-7,10,12,14H2,1-2H3
InChIKeyDNWHOMRKHCOFHO-UHFFFAOYSA-N
XLogP4.93
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-hexylquinoline
CID 134275854
4-butyl-3-methylquinoline
CID 153439340
3-pentylsulfonyl-2H-indazole
CID 68869083
3-butyl-4-methylquinoline
CID 153439338
9-butylacridine
CID 606127
sodium 1-pentylnaphthalene-2-sulfonate
CID 101315157
4-methyl-N-(4-propylquinolin-3-yl)benzenesulfonamide
CID 164678226
2-dodecylsulfonylaniline
CID 19779074
2-pentylsulfonylquinoline
CID 174165146
4-ethoxy-3-methylsulfonylquinoline
CID 141129926
calcium bis(1-nonylnaphthalene-2-sulfonate)
CID 101317382
1-pentylsulfonyl-2-phenylbenzene
CID 69120120

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-3-pentylsulfonylquinoline?
The IUPAC name of 4-pentyl-3-pentylsulfonylquinoline (CID 68571219) is 4-pentyl-3-pentylsulfonylquinoline.
What is the SMILES notation for 4-pentyl-3-pentylsulfonylquinoline?
The canonical SMILES for 4-pentyl-3-pentylsulfonylquinoline is CCCCCc1c(S(=O)(=O)CCCCC)cnc2ccccc12.
What is the InChIKey of 4-pentyl-3-pentylsulfonylquinoline?
The InChIKey is DNWHOMRKHCOFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-3-5-7-12-17-16-11-8-9-13-18(16)20-15-19(17)23(21,22)14-10-6-4-2/h8-9,11,13,15H,3-7,10,12,14H2,1-2H3.
What are the key properties of 4-pentyl-3-pentylsulfonylquinoline?
4-pentyl-3-pentylsulfonylquinoline has a molecular weight of 333.50 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-3-pentylsulfonylquinoline is sourced from PubChem (CID 68571219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).