[4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone

C15H20F2N2O3S — CID 120572482

IUPAC[4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)C1C
InChIInChI=1S/C15H20F2N2O3S/c1-10-11(2)19(8-7-18-10)14(20)13-5-3-12(4-6-13)9-23(21,22)15(16)17/h3-6,10-11,15,18H,7-9H2,1-2H3
InChIKeyCSSXTKWYWKVWJG-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.65
Rot. Bonds4

About [4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone

[4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone (PubChem CID 120572482) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is [4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone
PubChem CID120572482
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC Name[4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)C1C
InChIInChI=1S/C15H20F2N2O3S/c1-10-11(2)19(8-7-18-10)14(20)13-5-3-12(4-6-13)9-23(21,22)15(16)17/h3-6,10-11,15,18H,7-9H2,1-2H3
InChIKeyCSSXTKWYWKVWJG-UHFFFAOYSA-N
XLogP1.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 120570068
(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 120570067
(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571764
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 120570699
4-(2,3-dimethylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 120572157
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120570248
[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729050
(2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 120572727
[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652178
4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 120570714
(2,3-dimethylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 120571312

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone (CID 120572482) is [4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone is CC1NCCN(C(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)C1C.
What is the InChIKey of [4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is CSSXTKWYWKVWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3S/c1-10-11(2)19(8-7-18-10)14(20)13-5-3-12(4-6-13)9-23(21,22)15(16)17/h3-6,10-11,15,18H,7-9H2,1-2H3.
What are the key properties of [4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone?
[4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 346.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 120572482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).