1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine

C11H13ClF3N3O2S — CID 61051712

IUPAC1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESO=S(=O)(c1cccnc1Cl)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H13ClF3N3O2S/c12-10-9(2-1-3-16-10)21(19,20)18-6-4-17(5-7-18)8-11(13,14)15/h1-3H,4-8H2
InChIKeyNGFZZPCGQPXBQL-UHFFFAOYSA-N
MW343.76 g/mol
LogP1.60
Rot. Bonds3

About 1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 61051712) has the molecular formula C11H13ClF3N3O2S and a molecular weight of 343.76 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID61051712
Molecular FormulaC11H13ClF3N3O2S
Molecular Weight343.76 g/mol
Exact Mass343.04
IUPAC Name1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESO=S(=O)(c1cccnc1Cl)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H13ClF3N3O2S/c12-10-9(2-1-3-16-10)21(19,20)18-6-4-17(5-7-18)8-11(13,14)15/h1-3H,4-8H2
InChIKeyNGFZZPCGQPXBQL-UHFFFAOYSA-N
XLogP1.60
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 51.60
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

1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 103299442
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline
CID 61114608
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
1-[(2-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 62941378
1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one
CID 63004443
2-chloro-3-(3-propylpyrrolidin-1-yl)sulfonylpyridine
CID 113246633
1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane
CID 65280982
1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine
CID 60746134
2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855594
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 46644063
1-(5-bromofuran-2-yl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine
CID 136530775
1-(2,3-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 6735011

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 61051712) is 1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine is O=S(=O)(c1cccnc1Cl)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is NGFZZPCGQPXBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2S/c12-10-9(2-1-3-16-10)21(19,20)18-6-4-17(5-7-18)8-11(13,14)15/h1-3H,4-8H2.
What are the key properties of 1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 343.76 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 61051712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).