N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride

C18H22ClF2N3O4S — CID 66744407

IUPACN-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(OC(F)F)c2)cc1N1CCNCC1.Cl
InChIInChI=1S/C18H21F2N3O4S.ClH/c1-26-17-6-5-15(12-16(17)23-9-7-21-8-10-23)28(24,25)22-13-3-2-4-14(11-13)27-18(19)20;/h2-6,11-12,18,21-22H,7-10H2,1H3;1H
InChIKeyKROLSFTVSGCIOY-UHFFFAOYSA-N
MW449.91 g/mol
LogP2.93
Rot. Bonds7

About N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride

N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride (PubChem CID 66744407) has the molecular formula C18H22ClF2N3O4S and a molecular weight of 449.91 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
PubChem CID66744407
Molecular FormulaC18H22ClF2N3O4S
Molecular Weight449.91 g/mol
Exact Mass449.10
IUPAC NameN-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(OC(F)F)c2)cc1N1CCNCC1.Cl
InChIInChI=1S/C18H21F2N3O4S.ClH/c1-26-17-6-5-15(12-16(17)23-9-7-21-8-10-23)28(24,25)22-13-3-2-4-14(11-13)27-18(19)20;/h2-6,11-12,18,21-22H,7-10H2,1H3;1H
InChIKeyKROLSFTVSGCIOY-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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Related Compounds

4-methoxy-N-[3-(1-methoxyethyl)phenyl]-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 57334668
N-(2-chloro-4-methoxy-5-piperazin-1-ylphenyl)-3-(difluoromethoxy)benzenesulfonamide
CID 67135896
N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
CID 66745265
N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 18354562
N-[2-(difluoromethoxy)phenyl]-N-ethyl-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 56653784
N-[3-(methoxymethyl)phenyl]-4-methyl-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 56963264
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride
CID 141402553
N-[3-(methoxymethyl)phenyl]-4-methyl-3-piperazin-1-ylbenzenesulfonamide
CID 56963265
3-amino-N-(2-methoxyphenyl)-4-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 22272475
1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine
CID 74223233
N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 155371429
2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride
CID 67095157

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride (CID 66744407) is N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride is COc1ccc(S(=O)(=O)Nc2cccc(OC(F)F)c2)cc1N1CCNCC1.Cl.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride?
The InChIKey is KROLSFTVSGCIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S.ClH/c1-26-17-6-5-15(12-16(17)23-9-7-21-8-10-23)28(24,25)22-13-3-2-4-14(11-13)27-18(19)20;/h2-6,11-12,18,21-22H,7-10H2,1H3;1H.
What are the key properties of N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride?
N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;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 N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 66744407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).