methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

C23H22F2N2O4S2 — CID 3706425

IUPACmethyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22F2N2O4S2/c1-31-23(28)22-20(10-15-32-22)33(29,30)27-13-11-26(12-14-27)21(16-2-6-18(24)7-3-16)17-4-8-19(25)9-5-17/h2-10,15,21H,11-14H2,1H3
InChIKeyIDRVJJCEWFFZMG-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.91
Rot. Bonds6

About methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 3706425) has the molecular formula C23H22F2N2O4S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID3706425
Molecular FormulaC23H22F2N2O4S2
Molecular Weight492.57 g/mol
Exact Mass492.10
IUPAC Namemethyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22F2N2O4S2/c1-31-23(28)22-20(10-15-32-22)33(29,30)27-13-11-26(12-14-27)21(16-2-6-18(24)7-3-16)17-4-8-19(25)9-5-17/h2-10,15,21H,11-14H2,1H3
InChIKeyIDRVJJCEWFFZMG-UHFFFAOYSA-N
XLogP3.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 3706425) is methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is IDRVJJCEWFFZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4S2/c1-31-23(28)22-20(10-15-32-22)33(29,30)27-13-11-26(12-14-27)21(16-2-6-18(24)7-3-16)17-4-8-19(25)9-5-17/h2-10,15,21H,11-14H2,1H3.
What are the key properties of methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 3706425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).