1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C17H17F3N4O4S — CID 71903865

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F3N4O4S/c1-29(27,28)13-3-4-14(15(10-13)24(25)26)22-6-8-23(9-7-22)16-5-2-12(11-21-16)17(18,19)20/h2-5,10-11H,6-9H2,1H3
InChIKeyMYJKMRTVGDQPFJ-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.74
Rot. Bonds4

About 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 71903865) has the molecular formula C17H17F3N4O4S and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID71903865
Molecular FormulaC17H17F3N4O4S
Molecular Weight430.41 g/mol
Exact Mass430.09
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F3N4O4S/c1-29(27,28)13-3-4-14(15(10-13)24(25)26)22-6-8-23(9-7-22)16-5-2-12(11-21-16)17(18,19)20/h2-5,10-11H,6-9H2,1H3
InChIKeyMYJKMRTVGDQPFJ-UHFFFAOYSA-N
XLogP2.74
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone
CID 9184210
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 26532044
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide
CID 45352864

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 71903865) is 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is CS(=O)(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is MYJKMRTVGDQPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4S/c1-29(27,28)13-3-4-14(15(10-13)24(25)26)22-6-8-23(9-7-22)16-5-2-12(11-21-16)17(18,19)20/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 430.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 71903865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).