3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide

C20H25F2N3O4S — CID 42602837

IUPAC3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCN(C)CC1
InChIInChI=1S/C20H25F2N3O4S/c1-23-9-11-25(12-10-23)18-13-15(7-8-19(18)28-3)24(2)30(26,27)17-6-4-5-16(14-17)29-20(21)22/h4-8,13-14,20H,9-12H2,1-3H3
InChIKeyLJAUGLDJIXIFSF-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.87
Rot. Bonds7

About 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide

3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide (PubChem CID 42602837) has the molecular formula C20H25F2N3O4S and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide
PubChem CID42602837
Molecular FormulaC20H25F2N3O4S
Molecular Weight441.50 g/mol
Exact Mass441.15
IUPAC Name3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCN(C)CC1
InChIInChI=1S/C20H25F2N3O4S/c1-23-9-11-25(12-10-23)18-13-15(7-8-19(18)28-3)24(2)30(26,27)17-6-4-5-16(14-17)29-20(21)22/h4-8,13-14,20H,9-12H2,1-3H3
InChIKeyLJAUGLDJIXIFSF-UHFFFAOYSA-N
XLogP2.87
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide 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 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide (CID 42602837) is 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCN(C)CC1.
What is the InChIKey of 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide?
The InChIKey is LJAUGLDJIXIFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O4S/c1-23-9-11-25(12-10-23)18-13-15(7-8-19(18)28-3)24(2)30(26,27)17-6-4-5-16(14-17)29-20(21)22/h4-8,13-14,20H,9-12H2,1-3H3.
What are the key properties of 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide?
3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide has a molecular weight of 441.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 42602837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).