[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine

C13H16F2N2O2S — CID 106317273

IUPAC[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
SMILESCC1=CCCN(S(=O)(=O)c2cc(CN)cc(F)c2F)C1
InChIInChI=1S/C13H16F2N2O2S/c1-9-3-2-4-17(8-9)20(18,19)12-6-10(7-16)5-11(14)13(12)15/h3,5-6H,2,4,7-8,16H2,1H3
InChIKeyWYMJDPZJDUMUAR-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.76
Rot. Bonds3

About [3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine

[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine (PubChem CID 106317273) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is [3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
PubChem CID106317273
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
SMILESCC1=CCCN(S(=O)(=O)c2cc(CN)cc(F)c2F)C1
InChIInChI=1S/C13H16F2N2O2S/c1-9-3-2-4-17(8-9)20(18,19)12-6-10(7-16)5-11(14)13(12)15/h3,5-6H,2,4,7-8,16H2,1H3
InChIKeyWYMJDPZJDUMUAR-UHFFFAOYSA-N
XLogP1.76
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine
CID 105123683
1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317194
[4-methoxy-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317332
[5-bromo-2-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317050
[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine
CID 105123566
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]phenyl]methanamine
CID 106317121
1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
CID 106313643
2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313363
5-chloro-2-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313313
1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
CID 114172671
[4-fluoro-2-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317053

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine?
The IUPAC name of [3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine (CID 106317273) is [3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine.
What is the SMILES notation for [3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine?
The canonical SMILES for [3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine is CC1=CCCN(S(=O)(=O)c2cc(CN)cc(F)c2F)C1.
What is the InChIKey of [3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine?
The InChIKey is WYMJDPZJDUMUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-9-3-2-4-17(8-9)20(18,19)12-6-10(7-16)5-11(14)13(12)15/h3,5-6H,2,4,7-8,16H2,1H3.
What are the key properties of [3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine?
[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine has a molecular weight of 302.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine is sourced from PubChem (CID 106317273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).