N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide

C20H21F3N4O5S2 — CID 71294262

IUPACN-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(S(C)(=O)=O)nc1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O5S2/c1-3-4-11-34(30,31)27-18-19(26-15-8-6-5-7-14(15)25-18)32-17(20(21,22)23)13-9-10-16(24-12-13)33(2,28)29/h5-10,12,17H,3-4,11H2,1-2H3,(H,25,27)
InChIKeyPDZRNHSMPPEUMT-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.65
Rot. Bonds9

About N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide

N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide (PubChem CID 71294262) has the molecular formula C20H21F3N4O5S2 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide
PubChem CID71294262
Molecular FormulaC20H21F3N4O5S2
Molecular Weight518.54 g/mol
Exact Mass518.09
IUPAC NameN-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(S(C)(=O)=O)nc1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O5S2/c1-3-4-11-34(30,31)27-18-19(26-15-8-6-5-7-14(15)25-18)32-17(20(21,22)23)13-9-10-16(24-12-13)33(2,28)29/h5-10,12,17H,3-4,11H2,1-2H3,(H,25,27)
InChIKeyPDZRNHSMPPEUMT-UHFFFAOYSA-N
XLogP3.65
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide?
The IUPAC name of N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide (CID 71294262) is N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide?
The canonical SMILES for N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(S(C)(=O)=O)nc1)C(F)(F)F.
What is the InChIKey of N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide?
The InChIKey is PDZRNHSMPPEUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O5S2/c1-3-4-11-34(30,31)27-18-19(26-15-8-6-5-7-14(15)25-18)32-17(20(21,22)23)13-9-10-16(24-12-13)33(2,28)29/h5-10,12,17H,3-4,11H2,1-2H3,(H,25,27).
What are the key properties of N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide?
N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide has a molecular weight of 518.54 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,2,2-trifluoro-1-(6-methylsulfonyl-3-pyridinyl)ethoxy]quinoxalin-2-yl]butane-1-sulfonamide is sourced from PubChem (CID 71294262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).