[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone

C18H16F6N2O3S2 — CID 26559078

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16F6N2O3S2/c1-11-2-7-30-15(11)16(27)25-3-5-26(6-4-25)31(28,29)14-9-12(17(19,20)21)8-13(10-14)18(22,23)24/h2,7-10H,3-6H2,1H3
InChIKeyILQFCEMVRWAAAA-UHFFFAOYSA-N
MW486.46 g/mol
LogP4.24
Rot. Bonds3

About [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone

[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 26559078) has the molecular formula C18H16F6N2O3S2 and a molecular weight of 486.46 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID26559078
Molecular FormulaC18H16F6N2O3S2
Molecular Weight486.46 g/mol
Exact Mass486.05
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16F6N2O3S2/c1-11-2-7-30-15(11)16(27)25-3-5-26(6-4-25)31(28,29)14-9-12(17(19,20)21)8-13(10-14)18(22,23)24/h2,7-10H,3-6H2,1H3
InChIKeyILQFCEMVRWAAAA-UHFFFAOYSA-N
XLogP4.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41275096
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27828995
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 9239713
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088
thiophen-2-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 2441230
2-ethyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065024
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
(5-thiophen-2-yl-1,2-oxazol-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 55486490
(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24543644
[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42625862
1-(3-methylthiophene-2-carbonyl)piperidin-4-one
CID 24696594
(4-methyl-3-pyrrol-1-ylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16594122

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 26559078) is [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is ILQFCEMVRWAAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O3S2/c1-11-2-7-30-15(11)16(27)25-3-5-26(6-4-25)31(28,29)14-9-12(17(19,20)21)8-13(10-14)18(22,23)24/h2,7-10H,3-6H2,1H3.
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone?
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 486.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 26559078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).