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

C18H21F2N3O4S — CID 25256733

IUPAC3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCNCC1
InChIInChI=1S/C18H21F2N3O4S/c1-26-17-6-5-13(11-16(17)23-9-7-21-8-10-23)22-28(24,25)15-4-2-3-14(12-15)27-18(19)20/h2-6,11-12,18,21-22H,7-10H2,1H3
InChIKeyPYYGPVNMHIRYKO-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.51
Rot. Bonds7

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

3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide (PubChem CID 25256733) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide
PubChem CID25256733
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCNCC1
InChIInChI=1S/C18H21F2N3O4S/c1-26-17-6-5-13(11-16(17)23-9-7-21-8-10-23)22-28(24,25)15-4-2-3-14(12-15)27-18(19)20/h2-6,11-12,18,21-22H,7-10H2,1H3
InChIKeyPYYGPVNMHIRYKO-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 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
The IUPAC name of 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide (CID 25256733) is 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
The canonical SMILES for 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCNCC1.
What is the InChIKey of 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
The InChIKey is PYYGPVNMHIRYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-26-17-6-5-13(11-16(17)23-9-7-21-8-10-23)22-28(24,25)15-4-2-3-14(12-15)27-18(19)20/h2-6,11-12,18,21-22H,7-10H2,1H3.
What are the key properties of 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
3-(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 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 25256733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).