N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide

C18H21F3N2O2S — CID 123256921

IUPACN-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide
SMILESCc1nc(C(F)(F)CF)ccc1NS(=O)(=O)C1C=CC=C(C(C)C)C=C1
InChIInChI=1S/C18H21F3N2O2S/c1-12(2)14-5-4-6-15(8-7-14)26(24,25)23-16-9-10-17(22-13(16)3)18(20,21)11-19/h4-10,12,15,23H,11H2,1-3H3
InChIKeyDEUGEVSAFRGHRV-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.27
Rot. Bonds6

About N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide

N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide (PubChem CID 123256921) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide
PubChem CID123256921
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC NameN-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide
SMILESCc1nc(C(F)(F)CF)ccc1NS(=O)(=O)C1C=CC=C(C(C)C)C=C1
InChIInChI=1S/C18H21F3N2O2S/c1-12(2)14-5-4-6-15(8-7-14)26(24,25)23-16-9-10-17(22-13(16)3)18(20,21)11-19/h4-10,12,15,23H,11H2,1-3H3
InChIKeyDEUGEVSAFRGHRV-UHFFFAOYSA-N
XLogP4.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide 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-(Trifluoromethyl sulfonylaminomethyl)-6-methyl pyridine
CID 86218781
N-[6-(trifluoromethyl)-3-pyridinyl]but-3-ene-1-sulfonamide
CID 86781415
N-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]ethanesulfonamide
CID 125443306
1-[(1S)-2,2-difluorocyclopentyl]-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)methanesulfonamide
CID 164633005
(S,S)-2-methyl-propane-2-sulfinic acid 1-(6-trifluoromethyl-pyridin-2-yl)-butylamide
CID 58443408
2,2,2-trifluoro-N-[6-[(E)-prop-1-enyl]-3-pyridinyl]ethanesulfonamide
CID 59156623
2-methyl-N-[(1S)-1-[6-(trifluoromethyl)pyridin-2-yl]butyl]propane-2-sulfinamide
CID 67392882
2-methyl-N-[2,2,2-trifluoro-1-(6-methylpyridin-2-yl)ethyl]propane-2-sulfinamide
CID 68727063
2-Methyl-6-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-ylidene]methyl]pyridine
CID 71032556
2,2,2-trifluoro-N-(6-prop-1-enyl-3-pyridinyl)ethanesulfonamide
CID 72543588
2-methyl-N-[1-[6-(trifluoromethyl)pyridin-2-yl]butyl]propane-2-sulfinamide
CID 76787445
N-[2-iodo-6-(trifluoromethyl)-3-pyridinyl]-3-propylbenzenesulfonamide
CID 87377064

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide?
The IUPAC name of N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide (CID 123256921) is N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide.
What is the SMILES notation for N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide?
The canonical SMILES for N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide is Cc1nc(C(F)(F)CF)ccc1NS(=O)(=O)C1C=CC=C(C(C)C)C=C1.
What is the InChIKey of N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide?
The InChIKey is DEUGEVSAFRGHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2S/c1-12(2)14-5-4-6-15(8-7-14)26(24,25)23-16-9-10-17(22-13(16)3)18(20,21)11-19/h4-10,12,15,23H,11H2,1-3H3.
What are the key properties of N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide?
N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide has a molecular weight of 386.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-6-(1,1,2-trifluoroethyl)-3-pyridinyl]-4-propan-2-ylcyclohepta-2,4,6-triene-1-sulfonamide is sourced from PubChem (CID 123256921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).