2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide

C18H21F2N3O4S — CID 42602875

IUPAC2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccccc2OC(F)F)cc1N1CCNCC1
InChIInChI=1S/C18H21F2N3O4S/c1-26-15-7-6-13(12-14(15)23-10-8-21-9-11-23)22-28(24,25)17-5-3-2-4-16(17)27-18(19)20/h2-7,12,18,21-22H,8-11H2,1H3
InChIKeyWAGLDMVNNCEHBI-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.51
Rot. Bonds7

About 2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide

2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide (PubChem CID 42602875) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide
PubChem CID42602875
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccccc2OC(F)F)cc1N1CCNCC1
InChIInChI=1S/C18H21F2N3O4S/c1-26-15-7-6-13(12-14(15)23-10-8-21-9-11-23)22-28(24,25)17-5-3-2-4-16(17)27-18(19)20/h2-7,12,18,21-22H,8-11H2,1H3
InChIKeyWAGLDMVNNCEHBI-UHFFFAOYSA-N
XLogP2.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
The IUPAC name of 2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide (CID 42602875) is 2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
The canonical SMILES for 2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccccc2OC(F)F)cc1N1CCNCC1.
What is the InChIKey of 2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
The InChIKey is WAGLDMVNNCEHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-26-15-7-6-13(12-14(15)23-10-8-21-9-11-23)22-28(24,25)17-5-3-2-4-16(17)27-18(19)20/h2-7,12,18,21-22H,8-11H2,1H3.
What are the key properties of 2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide has a molecular weight of 413.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 42602875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).