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

C17H17F3N4O4S — CID 133352179

IUPAC1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C17H17F3N4O4S/c1-12-2-3-14(24(25)26)11-15(12)29(27,28)23-8-6-22(7-9-23)16-10-13(4-5-21-16)17(18,19)20/h2-5,10-11H,6-9H2,1H3
InChIKeyPQSAEIOZMMFHNG-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.83
Rot. Bonds4

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

1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 133352179) has the molecular formula C17H17F3N4O4S and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID133352179
Molecular FormulaC17H17F3N4O4S
Molecular Weight430.41 g/mol
Exact Mass430.09
IUPAC Name1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C17H17F3N4O4S/c1-12-2-3-14(24(25)26)11-15(12)29(27,28)23-8-6-22(7-9-23)16-10-13(4-5-21-16)17(18,19)20/h2-5,10-11H,6-9H2,1H3
InChIKeyPQSAEIOZMMFHNG-UHFFFAOYSA-N
XLogP2.83
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352206
4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107488
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine
CID 26843165
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
CID 37312410
1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 9111459
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 133372795
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 38117950
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine (CID 133352179) is 1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is PQSAEIOZMMFHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4S/c1-12-2-3-14(24(25)26)11-15(12)29(27,28)23-8-6-22(7-9-23)16-10-13(4-5-21-16)17(18,19)20/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 430.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 133352179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).