3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C19H25F3N6O2S — CID 118256794

IUPAC3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(C3CCNCC3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C19H25F3N6O2S/c20-19(21,22)15-6-5-14(16(17(15)31(23,29)30)18-25-27-28-26-18)13-3-1-11(2-4-13)12-7-9-24-10-8-12/h5-6,11-13,24H,1-4,7-10H2,(H2,23,29,30)(H,25,26,27,28)
InChIKeyXBPWNORVXZMRHK-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.81
Rot. Bonds4

About 3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118256794) has the molecular formula C19H25F3N6O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118256794
Molecular FormulaC19H25F3N6O2S
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(C3CCNCC3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C19H25F3N6O2S/c20-19(21,22)15-6-5-14(16(17(15)31(23,29)30)18-25-27-28-26-18)13-3-1-11(2-4-13)12-7-9-24-10-8-12/h5-6,11-13,24H,1-4,7-10H2,(H2,23,29,30)(H,25,26,27,28)
InChIKeyXBPWNORVXZMRHK-UHFFFAOYSA-N
XLogP2.81
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118256794) is 3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(C3CCNCC3)CC2)c1-c1nn[nH]n1.
What is the InChIKey of 3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XBPWNORVXZMRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2S/c20-19(21,22)15-6-5-14(16(17(15)31(23,29)30)18-25-27-28-26-18)13-3-1-11(2-4-13)12-7-9-24-10-8-12/h5-6,11-13,24H,1-4,7-10H2,(H2,23,29,30)(H,25,26,27,28).
What are the key properties of 3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 458.51 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylcyclohexyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118256794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).