(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone

C20H18F6N2O3S — CID 27757367

IUPAC(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H18F6N2O3S/c21-19(22,23)16-10-15(11-17(12-16)20(24,25)26)18(29)27-6-8-28(9-7-27)32(30,31)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2
InChIKeyJYGDVZLRWDVJTM-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.01
Rot. Bonds4

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

(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 27757367) has the molecular formula C20H18F6N2O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID27757367
Molecular FormulaC20H18F6N2O3S
Molecular Weight480.43 g/mol
Exact Mass480.09
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H18F6N2O3S/c21-19(22,23)16-10-15(11-17(12-16)20(24,25)26)18(29)27-6-8-28(9-7-27)32(30,31)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2
InChIKeyJYGDVZLRWDVJTM-UHFFFAOYSA-N
XLogP4.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
(4-benzylsulfonylpiperazin-1-yl)-[4-(diethylamino)phenyl]methanone
CID 9153899
(4-benzylsulfonylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 9298725
[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46592446
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone
CID 9299390

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 27757367) is (4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is JYGDVZLRWDVJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O3S/c21-19(22,23)16-10-15(11-17(12-16)20(24,25)26)18(29)27-6-8-28(9-7-27)32(30,31)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 480.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 27757367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).