1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine

C13H16FNO4S2 — CID 106313643

IUPAC1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2F)C1
InChIInChI=1S/C13H16FNO4S2/c1-10-4-3-7-15(9-10)21(18,19)13-8-11(20(2,16)17)5-6-12(13)14/h4-6,8H,3,7,9H2,1-2H3
InChIKeyINNFDNJYENAKOC-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.57
Rot. Bonds3

About 1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine

1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine (PubChem CID 106313643) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
PubChem CID106313643
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2F)C1
InChIInChI=1S/C13H16FNO4S2/c1-10-4-3-7-15(9-10)21(18,19)13-8-11(20(2,16)17)5-6-12(13)14/h4-6,8H,3,7,9H2,1-2H3
InChIKeyINNFDNJYENAKOC-UHFFFAOYSA-N
XLogP1.57
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317194
1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
CID 114172671
6-fluoro-2,4-dimethyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313380
5-chloro-2-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313313
1-(2-fluoro-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 43455224
[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317273
[4-fluoro-2-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317053
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313363
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114172233
[5-chloro-2-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317121

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine (CID 106313643) is 1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine is CC1=CCCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2F)C1.
What is the InChIKey of 1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is INNFDNJYENAKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-10-4-3-7-15(9-10)21(18,19)13-8-11(20(2,16)17)5-6-12(13)14/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of 1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine?
1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 333.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 106313643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).