1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine

C12H15FN2O4S — CID 82840446

IUPAC1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C12H15FN2O4S/c1-9-3-2-6-14(8-9)20(18,19)10-4-5-12(15(16)17)11(13)7-10/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyCXNSVQFKSAIQIH-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.15
Rot. Bonds3

About 1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine

1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine (PubChem CID 82840446) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
PubChem CID82840446
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C12H15FN2O4S/c1-9-3-2-6-14(8-9)20(18,19)10-4-5-12(15(16)17)11(13)7-10/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyCXNSVQFKSAIQIH-UHFFFAOYSA-N
XLogP2.15
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9195993
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 82846610
[3-(3-methylpiperidin-1-yl)sulfonyl-4-nitrophenyl]hydrazine
CID 60988900
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine?
The IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine (CID 82840446) is 1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for 1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine?
The canonical SMILES for 1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine is CC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)C1.
What is the InChIKey of 1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine?
The InChIKey is CXNSVQFKSAIQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-9-3-2-6-14(8-9)20(18,19)10-4-5-12(15(16)17)11(13)7-10/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of 1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine?
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine has a molecular weight of 302.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 82840446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).