5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C21H21FN4O4S2 — CID 22109162

IUPAC5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C21H21FN4O4S2/c1-13-17-19(23-16-7-4-8-26(16)20(17)27)31-18(13)21(28)24-9-11-25(12-10-24)32(29,30)15-6-3-2-5-14(15)22/h2-3,5-6H,4,7-12H2,1H3
InChIKeyYKIHFLPQGXLIOK-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.00
Rot. Bonds3

About 5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22109162) has the molecular formula C21H21FN4O4S2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22109162
Molecular FormulaC21H21FN4O4S2
Molecular Weight476.56 g/mol
Exact Mass476.10
IUPAC Name5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C21H21FN4O4S2/c1-13-17-19(23-16-7-4-8-26(16)20(17)27)31-18(13)21(28)24-9-11-25(12-10-24)32(29,30)15-6-3-2-5-14(15)22/h2-3,5-6H,4,7-12H2,1H3
InChIKeyYKIHFLPQGXLIOK-UHFFFAOYSA-N
XLogP2.00
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22109162) is 5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of 5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is YKIHFLPQGXLIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S2/c1-13-17-19(23-16-7-4-8-26(16)20(17)27)31-18(13)21(28)24-9-11-25(12-10-24)32(29,30)15-6-3-2-5-14(15)22/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of 5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 476.56 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22109162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).