5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline

C14H21FN2O2S — CID 115421562

IUPAC5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline
SMILESCc1cc(S(=O)(=O)N2CCC(C)(C)CC2)cc(N)c1F
InChIInChI=1S/C14H21FN2O2S/c1-10-8-11(9-12(16)13(10)15)20(18,19)17-6-4-14(2,3)5-7-17/h8-9H,4-7,16H2,1-3H3
InChIKeyFFPSPBKDWSONEW-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.53
Rot. Bonds2

About 5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline

5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline (PubChem CID 115421562) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline.

Molecular Properties

Compound Name5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline
PubChem CID115421562
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline
SMILESCc1cc(S(=O)(=O)N2CCC(C)(C)CC2)cc(N)c1F
InChIInChI=1S/C14H21FN2O2S/c1-10-8-11(9-12(16)13(10)15)20(18,19)17-6-4-14(2,3)5-7-17/h8-9H,4-7,16H2,1-3H3
InChIKeyFFPSPBKDWSONEW-UHFFFAOYSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline
CID 62937558
2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313363
5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid
CID 81426701
1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-4-amine
CID 119959097
3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline
CID 106504815
1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403556
1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096444
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methoxyaniline
CID 62937387
4-(4,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62935826
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine
CID 81427431
2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline
CID 103077464

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline?
The IUPAC name of 5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline (CID 115421562) is 5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline.
What is the SMILES notation for 5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline?
The canonical SMILES for 5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline is Cc1cc(S(=O)(=O)N2CCC(C)(C)CC2)cc(N)c1F.
What is the InChIKey of 5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline?
The InChIKey is FFPSPBKDWSONEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-10-8-11(9-12(16)13(10)15)20(18,19)17-6-4-14(2,3)5-7-17/h8-9H,4-7,16H2,1-3H3.
What are the key properties of 5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline?
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline has a molecular weight of 300.40 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline is sourced from PubChem (CID 115421562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).