N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide

C22H17F3N2O3S2 — CID 66907691

IUPACN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccnc2)sc2ccccc12
InChIInChI=1S/C22H17F3N2O3S2/c1-15-19-6-2-3-7-20(19)31-21(15)27(32(28,29)18-5-4-12-26-13-18)14-16-8-10-17(11-9-16)30-22(23,24)25/h2-13H,14H2,1H3
InChIKeyWSCIEKVJOZYZLX-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.90
Rot. Bonds6

About N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 66907691) has the molecular formula C22H17F3N2O3S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
PubChem CID66907691
Molecular FormulaC22H17F3N2O3S2
Molecular Weight478.52 g/mol
Exact Mass478.06
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccnc2)sc2ccccc12
InChIInChI=1S/C22H17F3N2O3S2/c1-15-19-6-2-3-7-20(19)31-21(15)27(32(28,29)18-5-4-12-26-13-18)14-16-8-10-17(11-9-16)30-22(23,24)25/h2-13H,14H2,1H3
InChIKeyWSCIEKVJOZYZLX-UHFFFAOYSA-N
XLogP5.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide 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 N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide (CID 66907691) is N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccnc2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The InChIKey is WSCIEKVJOZYZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S2/c1-15-19-6-2-3-7-20(19)31-21(15)27(32(28,29)18-5-4-12-26-13-18)14-16-8-10-17(11-9-16)30-22(23,24)25/h2-13H,14H2,1H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 478.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66907691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).