1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine

C27H31F2N5O3S — CID 20613706

IUPAC1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine
SMILESCCC(COCCC1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)n1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C27H31F2N5O3S/c1-2-20(34-17-31-25-26(34)21-5-3-4-6-23(21)32-27(25)30)16-37-14-11-18-9-12-33(13-10-18)38(35,36)24-8-7-19(28)15-22(24)29/h3-8,15,17-18,20H,2,9-14,16H2,1H3,(H2,30,32)
InChIKeyCXQHNLLHRCSYMI-UHFFFAOYSA-N
MW543.64 g/mol
LogP4.90
Rot. Bonds9

About 1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine

1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 20613706) has the molecular formula C27H31F2N5O3S and a molecular weight of 543.64 g/mol. Its IUPAC name is 1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine
PubChem CID20613706
Molecular FormulaC27H31F2N5O3S
Molecular Weight543.64 g/mol
Exact Mass543.21
IUPAC Name1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine
SMILESCCC(COCCC1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)n1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C27H31F2N5O3S/c1-2-20(34-17-31-25-26(34)21-5-3-4-6-23(21)32-27(25)30)16-37-14-11-18-9-12-33(13-10-18)38(35,36)24-8-7-19(28)15-22(24)29/h3-8,15,17-18,20H,2,9-14,16H2,1H3,(H2,30,32)
InChIKeyCXQHNLLHRCSYMI-UHFFFAOYSA-N
XLogP4.90
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine (CID 20613706) is 1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine is CCC(COCCC1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)n1cnc2c(N)nc3ccccc3c21.
What is the InChIKey of 1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine?
The InChIKey is CXQHNLLHRCSYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O3S/c1-2-20(34-17-31-25-26(34)21-5-3-4-6-23(21)32-27(25)30)16-37-14-11-18-9-12-33(13-10-18)38(35,36)24-8-7-19(28)15-22(24)29/h3-8,15,17-18,20H,2,9-14,16H2,1H3,(H2,30,32).
What are the key properties of 1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine?
1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 543.64 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]ethoxy]butan-2-yl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 20613706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).