N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide

C23H23F3N4O5S — CID 174843875

IUPACN-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(C4OCCNC4CO)nc3c2)c1F
InChIInChI=1S/C23H23F3N4O5S/c1-2-7-36(33,34)30-16-9-13(24)20(25)19(21(16)26)22(32)12-3-4-14-15(8-12)29-17(10-28-14)23-18(11-31)27-5-6-35-23/h3-4,8-10,18,23,27,30-31H,2,5-7,11H2,1H3
InChIKeyFBPIYZXMFFMGEE-UHFFFAOYSA-N
MW524.52 g/mol
LogP2.45
Rot. Bonds8

About N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 174843875) has the molecular formula C23H23F3N4O5S and a molecular weight of 524.52 g/mol. Its IUPAC name is N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID174843875
Molecular FormulaC23H23F3N4O5S
Molecular Weight524.52 g/mol
Exact Mass524.13
IUPAC NameN-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(C4OCCNC4CO)nc3c2)c1F
InChIInChI=1S/C23H23F3N4O5S/c1-2-7-36(33,34)30-16-9-13(24)20(25)19(21(16)26)22(32)12-3-4-14-15(8-12)29-17(10-28-14)23-18(11-31)27-5-6-35-23/h3-4,8-10,18,23,27,30-31H,2,5-7,11H2,1H3
InChIKeyFBPIYZXMFFMGEE-UHFFFAOYSA-N
XLogP2.45
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide (CID 174843875) is N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(C4OCCNC4CO)nc3c2)c1F.
What is the InChIKey of N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is FBPIYZXMFFMGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5S/c1-2-7-36(33,34)30-16-9-13(24)20(25)19(21(16)26)22(32)12-3-4-14-15(8-12)29-17(10-28-14)23-18(11-31)27-5-6-35-23/h3-4,8-10,18,23,27,30-31H,2,5-7,11H2,1H3.
What are the key properties of N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 524.52 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 174843875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).