N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide

C19H24F4N4O5S2 — CID 67401047

IUPACN-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(C(F)(F)F)C1(S(=O)(=O)CF)CCNCC1
InChIInChI=1S/C19H24F4N4O5S2/c1-2-11-34(30,31)27-15-16(26-14-6-4-3-5-13(14)25-15)32-17(19(21,22)23)18(33(28,29)12-20)7-9-24-10-8-18/h3-6,17,24H,2,7-12H2,1H3,(H,25,27)
InChIKeyAGIBQSSMQCACBS-UHFFFAOYSA-N
MW528.55 g/mol
LogP2.56
Rot. Bonds9

About N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide

N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide (PubChem CID 67401047) has the molecular formula C19H24F4N4O5S2 and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
PubChem CID67401047
Molecular FormulaC19H24F4N4O5S2
Molecular Weight528.55 g/mol
Exact Mass528.11
IUPAC NameN-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(C(F)(F)F)C1(S(=O)(=O)CF)CCNCC1
InChIInChI=1S/C19H24F4N4O5S2/c1-2-11-34(30,31)27-15-16(26-14-6-4-3-5-13(14)25-15)32-17(19(21,22)23)18(33(28,29)12-20)7-9-24-10-8-18/h3-6,17,24H,2,7-12H2,1H3,(H,25,27)
InChIKeyAGIBQSSMQCACBS-UHFFFAOYSA-N
XLogP2.56
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide (CID 67401047) is N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc2ccccc2nc1OC(C(F)(F)F)C1(S(=O)(=O)CF)CCNCC1.
What is the InChIKey of N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The InChIKey is AGIBQSSMQCACBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4N4O5S2/c1-2-11-34(30,31)27-15-16(26-14-6-4-3-5-13(14)25-15)32-17(19(21,22)23)18(33(28,29)12-20)7-9-24-10-8-18/h3-6,17,24H,2,7-12H2,1H3,(H,25,27).
What are the key properties of N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide has a molecular weight of 528.55 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,2,2-trifluoro-1-[4-(fluoromethylsulfonyl)piperidin-4-yl]ethoxy]quinoxalin-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 67401047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).