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

C18H22ClF2N3O4S — CID 25256732

IUPAC3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride
SMILESCOc1ccc(NS(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCNCC1.Cl
InChIInChI=1S/C18H21F2N3O4S.ClH/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;1H
InChIKeyGYQRFCZLAXVMEX-UHFFFAOYSA-N
MW449.91 g/mol
LogP2.93
Rot. Bonds7

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

3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride (PubChem CID 25256732) has the molecular formula C18H22ClF2N3O4S and a molecular weight of 449.91 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride
PubChem CID25256732
Molecular FormulaC18H22ClF2N3O4S
Molecular Weight449.91 g/mol
Exact Mass449.10
IUPAC Name3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride
SMILESCOc1ccc(NS(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCNCC1.Cl
InChIInChI=1S/C18H21F2N3O4S.ClH/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;1H
InChIKeyGYQRFCZLAXVMEX-UHFFFAOYSA-N
XLogP2.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 52.93
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;hydrochloride?
The IUPAC name of 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride (CID 25256732) is 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride is COc1ccc(NS(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCNCC1.Cl.
What is the InChIKey of 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride?
The InChIKey is GYQRFCZLAXVMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S.ClH/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;1H.
What are the key properties of 3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride?
3-(difluoromethoxy)-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride has a molecular weight of 449.91 g/mol, XLogP of 2.93, 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;hydrochloride is sourced from PubChem (CID 25256732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).