4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline

C13H17F3N2O2S — CID 170459184

IUPAC4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline
SMILESCC1CCCN(S(=O)(=O)c2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H17F3N2O2S/c1-9-3-2-6-18(8-9)21(19,20)10-4-5-12(17)11(7-10)13(14,15)16/h4-5,7,9H,2-3,6,8,17H2,1H3
InChIKeyXUQGCIBJTSKFSV-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.71
Rot. Bonds2

About 4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline

4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline (PubChem CID 170459184) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline
PubChem CID170459184
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline
SMILESCC1CCCN(S(=O)(=O)c2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H17F3N2O2S/c1-9-3-2-6-18(8-9)21(19,20)10-4-5-12(17)11(7-10)13(14,15)16/h4-5,7,9H,2-3,6,8,17H2,1H3
InChIKeyXUQGCIBJTSKFSV-UHFFFAOYSA-N
XLogP2.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.71
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

2-(trifluoromethyl)-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 170459185
2-chloro-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43095930
2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline
CID 62149868
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
4-morpholin-4-ylsulfonyl-2-(trifluoromethyl)aniline
CID 3619797
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43235652
tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate
CID 170459178
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
2,3-dimethyl-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43109484
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline (CID 170459184) is 4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline is CC1CCCN(S(=O)(=O)c2ccc(N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline?
The InChIKey is XUQGCIBJTSKFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-9-3-2-6-18(8-9)21(19,20)10-4-5-12(17)11(7-10)13(14,15)16/h4-5,7,9H,2-3,6,8,17H2,1H3.
What are the key properties of 4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline?
4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline has a molecular weight of 322.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 170459184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).