6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

C24H20F2N4O4S — CID 90405123

IUPAC6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CC(Nc4ccc(F)c(F)c4)C(c4ccccc4)C3)cc2[nH]c1=O
InChIInChI=1S/C24H20F2N4O4S/c25-18-8-6-15(10-19(18)26)27-22-13-30(12-17(22)14-4-2-1-3-5-14)35(33,34)16-7-9-20-21(11-16)29-24(32)23(31)28-20/h1-11,17,22,27H,12-13H2,(H,28,31)(H,29,32)
InChIKeyIYQIHDHRRNAFFP-UHFFFAOYSA-N
MW498.51 g/mol
LogP2.76
Rot. Bonds5

About 6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 90405123) has the molecular formula C24H20F2N4O4S and a molecular weight of 498.51 g/mol. Its IUPAC name is 6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
PubChem CID90405123
Molecular FormulaC24H20F2N4O4S
Molecular Weight498.51 g/mol
Exact Mass498.12
IUPAC Name6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CC(Nc4ccc(F)c(F)c4)C(c4ccccc4)C3)cc2[nH]c1=O
InChIInChI=1S/C24H20F2N4O4S/c25-18-8-6-15(10-19(18)26)27-22-13-30(12-17(22)14-4-2-1-3-5-14)35(33,34)16-7-9-20-21(11-16)29-24(32)23(31)28-20/h1-11,17,22,27H,12-13H2,(H,28,31)(H,29,32)
InChIKeyIYQIHDHRRNAFFP-UHFFFAOYSA-N
XLogP2.76
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (CID 90405123) is 6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(S(=O)(=O)N3CC(Nc4ccc(F)c(F)c4)C(c4ccccc4)C3)cc2[nH]c1=O.
What is the InChIKey of 6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is IYQIHDHRRNAFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O4S/c25-18-8-6-15(10-19(18)26)27-22-13-30(12-17(22)14-4-2-1-3-5-14)35(33,34)16-7-9-20-21(11-16)29-24(32)23(31)28-20/h1-11,17,22,27H,12-13H2,(H,28,31)(H,29,32).
What are the key properties of 6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 498.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-difluoroanilino)-4-phenylpyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 90405123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).