N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide

C22H21FN4O6S2 — CID 5060830

IUPACN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H21FN4O6S2/c23-16-3-5-17(6-4-16)27-21(19-13-34(29,30)14-20(19)25-27)24-22(28)15-1-7-18(8-2-15)35(31,32)26-9-11-33-12-10-26/h1-8H,9-14H2,(H,24,28)
InChIKeyJISWLAMUKOXXIC-UHFFFAOYSA-N
MW520.56 g/mol
LogP1.71
Rot. Bonds5

About N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide

N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 5060830) has the molecular formula C22H21FN4O6S2 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID5060830
Molecular FormulaC22H21FN4O6S2
Molecular Weight520.56 g/mol
Exact Mass520.09
IUPAC NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H21FN4O6S2/c23-16-3-5-17(6-4-16)27-21(19-13-34(29,30)14-20(19)25-27)24-22(28)15-1-7-18(8-2-15)35(31,32)26-9-11-33-12-10-26/h1-8H,9-14H2,(H,24,28)
InChIKeyJISWLAMUKOXXIC-UHFFFAOYSA-N
XLogP1.71
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide (CID 5060830) is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide is O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is JISWLAMUKOXXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O6S2/c23-16-3-5-17(6-4-16)27-21(19-13-34(29,30)14-20(19)25-27)24-22(28)15-1-7-18(8-2-15)35(31,32)26-9-11-33-12-10-26/h1-8H,9-14H2,(H,24,28).
What are the key properties of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide?
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 520.56 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 5060830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).