2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

C26H31F3N2O3S2 — CID 46832054

IUPAC2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCN2CC(C)CC(C)C2)sc2ccccc12
InChIInChI=1S/C26H31F3N2O3S2/c1-18-14-19(2)16-30(15-18)12-13-36(32,33)31(25-20(3)23-6-4-5-7-24(23)35-25)17-21-8-10-22(11-9-21)34-26(27,28)29/h4-11,18-19H,12-17H2,1-3H3
InChIKeyUEBCDNOJNGLDGL-UHFFFAOYSA-N
MW540.67 g/mol
LogP6.42
Rot. Bonds8

About 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (PubChem CID 46832054) has the molecular formula C26H31F3N2O3S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
PubChem CID46832054
Molecular FormulaC26H31F3N2O3S2
Molecular Weight540.67 g/mol
Exact Mass540.17
IUPAC Name2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCN2CC(C)CC(C)C2)sc2ccccc12
InChIInChI=1S/C26H31F3N2O3S2/c1-18-14-19(2)16-30(15-18)12-13-36(32,33)31(25-20(3)23-6-4-5-7-24(23)35-25)17-21-8-10-22(11-9-21)34-26(27,28)29/h4-11,18-19H,12-17H2,1-3H3
InChIKeyUEBCDNOJNGLDGL-UHFFFAOYSA-N
XLogP6.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833203
N-(3-methyl-1-benzothiophen-2-yl)-2-(7-methyl-2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 91194380
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 66907234
2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833202
2-(dipropylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46831189
N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46834643
1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide
CID 66906502
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46830888
3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide
CID 66907781
N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide
CID 46834924

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (CID 46832054) is 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCN2CC(C)CC(C)C2)sc2ccccc12.
What is the InChIKey of 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The InChIKey is UEBCDNOJNGLDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3S2/c1-18-14-19(2)16-30(15-18)12-13-36(32,33)31(25-20(3)23-6-4-5-7-24(23)35-25)17-21-8-10-22(11-9-21)34-26(27,28)29/h4-11,18-19H,12-17H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide has a molecular weight of 540.67 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 46832054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).