N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide

C21H23F3N4O2S2 — CID 146646078

IUPACN-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCCN(C1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23F3N4O2S2/c1-2-28(32(29,30)17-6-4-3-5-7-17)15-8-10-27(11-9-15)19-18-12-16(13-21(22,23)24)31-20(18)26-14-25-19/h3-7,12,14-15H,2,8-11,13H2,1H3
InChIKeyGMMFXIMKIGISGO-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.48
Rot. Bonds6

About N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide

N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (PubChem CID 146646078) has the molecular formula C21H23F3N4O2S2 and a molecular weight of 484.57 g/mol. Its IUPAC name is N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
PubChem CID146646078
Molecular FormulaC21H23F3N4O2S2
Molecular Weight484.57 g/mol
Exact Mass484.12
IUPAC NameN-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCCN(C1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23F3N4O2S2/c1-2-28(32(29,30)17-6-4-3-5-7-17)15-8-10-27(11-9-15)19-18-12-16(13-21(22,23)24)31-20(18)26-14-25-19/h3-7,12,14-15H,2,8-11,13H2,1H3
InChIKeyGMMFXIMKIGISGO-UHFFFAOYSA-N
XLogP4.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364787
4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine
CID 142375232
4-(4-benzylpiperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134352870
N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine
CID 162608281
4-[(4aR,7aR)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158489153
2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121338675
(4R)-N-(2-methylpropyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine;(4S)-N-(2-methylpropyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 160673489
N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine
CID 162573807
(8R)-N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-amine
CID 167343638
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364872
4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine
CID 147795831
3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide
CID 164823939

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (CID 146646078) is N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is CCN(C1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is GMMFXIMKIGISGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S2/c1-2-28(32(29,30)17-6-4-3-5-7-17)15-8-10-27(11-9-15)19-18-12-16(13-21(22,23)24)31-20(18)26-14-25-19/h3-7,12,14-15H,2,8-11,13H2,1H3.
What are the key properties of N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 484.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 146646078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).