4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C13H18F3N3O4S2 — CID 67170062

IUPAC4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN1CCC(Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O4S2/c1-19-6-4-9(5-7-19)18-11-3-2-10(25(17,22)23)8-12(11)24(20,21)13(14,15)16/h2-3,8-9,18H,4-7H2,1H3,(H2,17,22,23)
InChIKeyVSRNMRQZIZNLKW-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.13
Rot. Bonds4

About 4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 67170062) has the molecular formula C13H18F3N3O4S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID67170062
Molecular FormulaC13H18F3N3O4S2
Molecular Weight401.43 g/mol
Exact Mass401.07
IUPAC Name4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN1CCC(Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O4S2/c1-19-6-4-9(5-7-19)18-11-3-2-10(25(17,22)23)8-12(11)24(20,21)13(14,15)16/h2-3,8-9,18H,4-7H2,1H3,(H2,17,22,23)
InChIKeyVSRNMRQZIZNLKW-UHFFFAOYSA-N
XLogP1.13
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 67170062) is 4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CN1CCC(Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is VSRNMRQZIZNLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O4S2/c1-19-6-4-9(5-7-19)18-11-3-2-10(25(17,22)23)8-12(11)24(20,21)13(14,15)16/h2-3,8-9,18H,4-7H2,1H3,(H2,17,22,23).
What are the key properties of 4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 401.43 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 67170062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).