1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine

C16H17FN4O4S — CID 172882537

IUPAC1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN1c1cccc(F)n1
InChIInChI=1S/C16H17FN4O4S/c1-12-11-19(9-10-20(12)16-4-2-3-15(17)18-16)26(24,25)14-7-5-13(6-8-14)21(22)23/h2-8,12H,9-11H2,1H3
InChIKeyRMGBOSLUVPSOMK-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.03
Rot. Bonds4

About 1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine

1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 172882537) has the molecular formula C16H17FN4O4S and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID172882537
Molecular FormulaC16H17FN4O4S
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Name1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN1c1cccc(F)n1
InChIInChI=1S/C16H17FN4O4S/c1-12-11-19(9-10-20(12)16-4-2-3-15(17)18-16)26(24,25)14-7-5-13(6-8-14)21(22)23/h2-8,12H,9-11H2,1H3
InChIKeyRMGBOSLUVPSOMK-UHFFFAOYSA-N
XLogP2.03
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine
CID 172882574
3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 79867888
3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine
CID 18584513
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
4-(3-chloro-4-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3315256

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine (CID 172882537) is 1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine is CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN1c1cccc(F)n1.
What is the InChIKey of 1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is RMGBOSLUVPSOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4S/c1-12-11-19(9-10-20(12)16-4-2-3-15(17)18-16)26(24,25)14-7-5-13(6-8-14)21(22)23/h2-8,12H,9-11H2,1H3.
What are the key properties of 1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine?
1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 380.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 172882537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).