3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide

C14H25F3N2O2S2 — CID 91814283

IUPAC3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NCC1CCN(C2CCSCC2)CC1
InChIInChI=1S/C14H25F3N2O2S2/c15-14(16,17)5-10-23(20,21)18-11-12-1-6-19(7-2-12)13-3-8-22-9-4-13/h12-13,18H,1-11H2
InChIKeyRXASNPAYRSTKDH-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.47
Rot. Bonds6

About 3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide (PubChem CID 91814283) has the molecular formula C14H25F3N2O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide
PubChem CID91814283
Molecular FormulaC14H25F3N2O2S2
Molecular Weight374.49 g/mol
Exact Mass374.13
IUPAC Name3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NCC1CCN(C2CCSCC2)CC1
InChIInChI=1S/C14H25F3N2O2S2/c15-14(16,17)5-10-23(20,21)18-11-12-1-6-19(7-2-12)13-3-8-22-9-4-13/h12-13,18H,1-11H2
InChIKeyRXASNPAYRSTKDH-UHFFFAOYSA-N
XLogP2.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide (CID 91814283) is 3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NCC1CCN(C2CCSCC2)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide?
The InChIKey is RXASNPAYRSTKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O2S2/c15-14(16,17)5-10-23(20,21)18-11-12-1-6-19(7-2-12)13-3-8-22-9-4-13/h12-13,18H,1-11H2.
What are the key properties of 3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide has a molecular weight of 374.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 91814283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).