(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

C14H17ClF3N3O3S — CID 119265739

IUPAC(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESC[C@@H](N)C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H17ClF3N3O3S/c1-9(19)13(22)20-4-6-21(7-5-20)25(23,24)12-8-10(14(16,17)18)2-3-11(12)15/h2-3,8-9H,4-7,19H2,1H3/t9-/m1/s1
InChIKeyNYHIYMYSVOMGHD-SECBINFHSA-N
MW399.82 g/mol
LogP1.54
Rot. Bonds3

About (2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 119265739) has the molecular formula C14H17ClF3N3O3S and a molecular weight of 399.82 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
PubChem CID119265739
Molecular FormulaC14H17ClF3N3O3S
Molecular Weight399.82 g/mol
Exact Mass399.06
IUPAC Name(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESC[C@@H](N)C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H17ClF3N3O3S/c1-9(19)13(22)20-4-6-21(7-5-20)25(23,24)12-8-10(14(16,17)18)2-3-11(12)15/h2-3,8-9H,4-7,19H2,1H3/t9-/m1/s1
InChIKeyNYHIYMYSVOMGHD-SECBINFHSA-N
XLogP1.54
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265676
N-[1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 17496034
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
(2R)-2-amino-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265690
(2R)-2-amino-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119269678
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27562671
(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46477470
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-3-yl)methanone
CID 27020023
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 17465904
3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 55822523

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (CID 119265739) is (2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is C[C@@H](N)C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of (2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is NYHIYMYSVOMGHD-SECBINFHSA-N. The full InChI is InChI=1S/C14H17ClF3N3O3S/c1-9(19)13(22)20-4-6-21(7-5-20)25(23,24)12-8-10(14(16,17)18)2-3-11(12)15/h2-3,8-9H,4-7,19H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 399.82 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 119265739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).