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

C12H14F2N2O2S — CID 114407733

IUPAC3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
SMILESCC1=CCN(S(=O)(=O)c2cc(N)cc(F)c2F)CC1
InChIInChI=1S/C12H14F2N2O2S/c1-8-2-4-16(5-3-8)19(17,18)11-7-9(15)6-10(13)12(11)14/h2,6-7H,3-5,15H2,1H3
InChIKeyBYIDYMSPYFOVPN-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.89
Rot. Bonds2

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

3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline (PubChem CID 114407733) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
PubChem CID114407733
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
SMILESCC1=CCN(S(=O)(=O)c2cc(N)cc(F)c2F)CC1
InChIInChI=1S/C12H14F2N2O2S/c1-8-2-4-16(5-3-8)19(17,18)11-7-9(15)6-10(13)12(11)14/h2,6-7H,3-5,15H2,1H3
InChIKeyBYIDYMSPYFOVPN-UHFFFAOYSA-N
XLogP1.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407765
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline
CID 65022076
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
CID 65020777
1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 114414393
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
CID 80646540
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline
CID 65023455
1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 65020834
3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-indol-5-amine
CID 114407791
N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 114414190
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796776
3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407696

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
The IUPAC name of 3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline (CID 114407733) is 3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline.
What is the SMILES notation for 3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
The canonical SMILES for 3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline is CC1=CCN(S(=O)(=O)c2cc(N)cc(F)c2F)CC1.
What is the InChIKey of 3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
The InChIKey is BYIDYMSPYFOVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c1-8-2-4-16(5-3-8)19(17,18)11-7-9(15)6-10(13)12(11)14/h2,6-7H,3-5,15H2,1H3.
What are the key properties of 3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline has a molecular weight of 288.32 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline is sourced from PubChem (CID 114407733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).