N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C20H20F3N3O2S2 — CID 121108415

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(c2nc3ccccc3s2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N3O2S2/c21-20(22,23)15-5-7-16(8-6-15)30(27,28)24-13-14-9-11-26(12-10-14)19-25-17-3-1-2-4-18(17)29-19/h1-8,14,24H,9-13H2
InChIKeyYQZFPHLTMITMST-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.51
Rot. Bonds5

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 121108415) has the molecular formula C20H20F3N3O2S2 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID121108415
Molecular FormulaC20H20F3N3O2S2
Molecular Weight455.53 g/mol
Exact Mass455.09
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(c2nc3ccccc3s2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N3O2S2/c21-20(22,23)15-5-7-16(8-6-15)30(27,28)24-13-14-9-11-26(12-10-14)19-25-17-3-1-2-4-18(17)29-19/h1-8,14,24H,9-13H2
InChIKeyYQZFPHLTMITMST-UHFFFAOYSA-N
XLogP4.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 121108371
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]naphthalene-1-sulfonamide
CID 121108399
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5-ethylthiophene-2-sulfonamide
CID 121108373
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide
CID 121108365
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121109364
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
2-[4-(methoxymethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133342919
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 121108415) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CCN(c2nc3ccccc3s2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YQZFPHLTMITMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S2/c21-20(22,23)15-5-7-16(8-6-15)30(27,28)24-13-14-9-11-26(12-10-14)19-25-17-3-1-2-4-18(17)29-19/h1-8,14,24H,9-13H2.
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 455.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121108415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).