N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide

C17H16F3N3O2S2 — CID 134424792

IUPACN-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC1=CSC(n2nccc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2)=CCC1
InChIInChI=1S/C17H16F3N3O2S2/c1-12-3-2-4-16(26-11-12)23-15(9-10-21-23)22-27(24,25)14-7-5-13(6-8-14)17(18,19)20/h4-11,22H,2-3H2,1H3
InChIKeyDROBSMNJNOQCGZ-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.93
Rot. Bonds4

About N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 134424792) has the molecular formula C17H16F3N3O2S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID134424792
Molecular FormulaC17H16F3N3O2S2
Molecular Weight415.46 g/mol
Exact Mass415.06
IUPAC NameN-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC1=CSC(n2nccc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2)=CCC1
InChIInChI=1S/C17H16F3N3O2S2/c1-12-3-2-4-16(26-11-12)23-15(9-10-21-23)22-27(24,25)14-7-5-13(6-8-14)17(18,19)20/h4-11,22H,2-3H2,1H3
InChIKeyDROBSMNJNOQCGZ-UHFFFAOYSA-N
XLogP4.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide 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-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 134424792) is N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide is CC1=CSC(n2nccc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2)=CCC1.
What is the InChIKey of N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DROBSMNJNOQCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S2/c1-12-3-2-4-16(26-11-12)23-15(9-10-21-23)22-27(24,25)14-7-5-13(6-8-14)17(18,19)20/h4-11,22H,2-3H2,1H3.
What are the key properties of N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 415.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134424792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).