1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride

C12H14Cl2F3N2O2S- — CID 53351945

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
SMILESCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.[Cl-]
InChIInChI=1S/C12H14ClF3N2O2S.ClH/c1-17-4-6-18(7-5-17)21(19,20)11-8-9(12(14,15)16)2-3-10(11)13;/h2-3,8H,4-7H2,1H3;1H/p-1
InChIKeyPRUPHIIINBIXSV-UHFFFAOYSA-M
MW378.22 g/mol
LogP-0.70
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride (PubChem CID 53351945) has the molecular formula C12H14Cl2F3N2O2S- and a molecular weight of 378.22 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
PubChem CID53351945
Molecular FormulaC12H14Cl2F3N2O2S-
Molecular Weight378.22 g/mol
Exact Mass377.01
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
SMILESCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.[Cl-]
InChIInChI=1S/C12H14ClF3N2O2S.ClH/c1-17-4-6-18(7-5-17)21(19,20)11-8-9(12(14,15)16)2-3-10(11)13;/h2-3,8H,4-7H2,1H3;1H/p-1
InChIKeyPRUPHIIINBIXSV-UHFFFAOYSA-M
XLogP-0.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
CID 90313403
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321
(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8758003
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27562671
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010
(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46477470
(3R)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962428
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
CID 174517761
9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3516792
N-[1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 17496034

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride (CID 53351945) is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride is CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.[Cl-].
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride?
The InChIKey is PRUPHIIINBIXSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14ClF3N2O2S.ClH/c1-17-4-6-18(7-5-17)21(19,20)11-8-9(12(14,15)16)2-3-10(11)13;/h2-3,8H,4-7H2,1H3;1H/p-1.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride?
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride has a molecular weight of 378.22 g/mol, XLogP of -0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride is sourced from PubChem (CID 53351945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).