(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C17H14Cl2F3N3O3S — CID 46477470

IUPAC(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H14Cl2F3N3O3S/c18-13-2-1-12(17(20,21)22)10-14(13)29(27,28)25-7-5-24(6-8-25)16(26)11-3-4-23-15(19)9-11/h1-4,9-10H,5-8H2
InChIKeyXRIQLEVQKOZKBD-UHFFFAOYSA-N
MW468.28 g/mol
LogP3.55
Rot. Bonds3

About (2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 46477470) has the molecular formula C17H14Cl2F3N3O3S and a molecular weight of 468.28 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID46477470
Molecular FormulaC17H14Cl2F3N3O3S
Molecular Weight468.28 g/mol
Exact Mass467.01
IUPAC Name(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H14Cl2F3N3O3S/c18-13-2-1-12(17(20,21)22)10-14(13)29(27,28)25-7-5-24(6-8-25)16(26)11-3-4-23-15(19)9-11/h1-4,9-10H,5-8H2
InChIKeyXRIQLEVQKOZKBD-UHFFFAOYSA-N
XLogP3.55
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[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-hydroxyphenyl)methanone
CID 27562671
(2-chloro-4-pyridinyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38120168
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 17465904
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 34182939
(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]-morpholin-4-ylmethanone
CID 24603010
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 55822523
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 46477953
(2-chloro-4-pyridinyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 32695876

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 46477470) is (2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1ccnc(Cl)c1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of (2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is XRIQLEVQKOZKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3N3O3S/c18-13-2-1-12(17(20,21)22)10-14(13)29(27,28)25-7-5-24(6-8-25)16(26)11-3-4-23-15(19)9-11/h1-4,9-10H,5-8H2.
What are the key properties of (2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 468.28 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 46477470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).