2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

C26H31F3N2O3S2 — CID 46832055

IUPAC2-[(2S,6R)-2,6-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)CCN2[C@H](C)CCC[C@@H]2C)sc2ccccc12
InChIInChI=1S/C26H31F3N2O3S2/c1-18-7-6-8-19(2)30(18)15-16-36(32,33)31(25-20(3)23-9-4-5-10-24(23)35-25)17-21-11-13-22(14-12-21)34-26(27,28)29/h4-5,9-14,18-19H,6-8,15-17H2,1-3H3/t18-,19+
InChIKeyNLBGLDKLLRMQQK-KDURUIRLSA-N
MW540.67 g/mol
LogP6.71
Rot. Bonds8

About 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (PubChem CID 46832055) has the molecular formula C26H31F3N2O3S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
PubChem CID46832055
Molecular FormulaC26H31F3N2O3S2
Molecular Weight540.67 g/mol
Exact Mass540.17
IUPAC Name2-[(2S,6R)-2,6-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)CCN2[C@H](C)CCC[C@@H]2C)sc2ccccc12
InChIInChI=1S/C26H31F3N2O3S2/c1-18-7-6-8-19(2)30(18)15-16-36(32,33)31(25-20(3)23-9-4-5-10-24(23)35-25)17-21-11-13-22(14-12-21)34-26(27,28)29/h4-5,9-14,18-19H,6-8,15-17H2,1-3H3/t18-,19+
InChIKeyNLBGLDKLLRMQQK-KDURUIRLSA-N
XLogP6.71
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 ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,6R)-2,6-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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (CID 46832055) is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for 2-[(2S,6R)-2,6-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)CCN2[C@H](C)CCC[C@@H]2C)sc2ccccc12.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The InChIKey is NLBGLDKLLRMQQK-KDURUIRLSA-N. The full InChI is InChI=1S/C26H31F3N2O3S2/c1-18-7-6-8-19(2)30(18)15-16-36(32,33)31(25-20(3)23-9-4-5-10-24(23)35-25)17-21-11-13-22(14-12-21)34-26(27,28)29/h4-5,9-14,18-19H,6-8,15-17H2,1-3H3/t18-,19+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
2-[(2S,6R)-2,6-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 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 46832055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).