N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride

C21H24ClFN2O5S — CID 66893612

IUPACN-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(O[C@H]2CCNC[C@H]2F)c2occc2c1.Cl
InChIInChI=1S/C21H23FN2O5S.ClH/c1-13-3-4-18(27-2)20(9-13)30(25,26)24-15-10-14-6-8-28-21(14)19(11-15)29-17-5-7-23-12-16(17)22;/h3-4,6,8-11,16-17,23-24H,5,7,12H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyOKKSKARZNVJRCC-PPPUBMIESA-N
MW470.95 g/mol
LogP4.05
Rot. Bonds6

About N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride

N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride (PubChem CID 66893612) has the molecular formula C21H24ClFN2O5S and a molecular weight of 470.95 g/mol. Its IUPAC name is N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
PubChem CID66893612
Molecular FormulaC21H24ClFN2O5S
Molecular Weight470.95 g/mol
Exact Mass470.11
IUPAC NameN-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(O[C@H]2CCNC[C@H]2F)c2occc2c1.Cl
InChIInChI=1S/C21H23FN2O5S.ClH/c1-13-3-4-18(27-2)20(9-13)30(25,26)24-15-10-14-6-8-28-21(14)19(11-15)29-17-5-7-23-12-16(17)22;/h3-4,6,8-11,16-17,23-24H,5,7,12H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyOKKSKARZNVJRCC-PPPUBMIESA-N
XLogP4.05
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride
CID 66892948
2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride
CID 131728389
2-methoxy-6-methyl-N-(7-piperidin-4-yloxy-1-benzofuran-5-yl)benzenesulfonamide
CID 68855492
N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893978
2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide
CID 66893588
N-[7-(6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893529
2-methoxy-5-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 1125112
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885
2-methoxy-5-methyl-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 62047418
N-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 66893620
2-methoxy-5-methyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110643633
1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane
CID 66893572

Frequently Asked Questions

What is the IUPAC name of N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride (CID 66893612) is N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride is COc1ccc(C)cc1S(=O)(=O)Nc1cc(O[C@H]2CCNC[C@H]2F)c2occc2c1.Cl.
What is the InChIKey of N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride?
The InChIKey is OKKSKARZNVJRCC-PPPUBMIESA-N. The full InChI is InChI=1S/C21H23FN2O5S.ClH/c1-13-3-4-18(27-2)20(9-13)30(25,26)24-15-10-14-6-8-28-21(14)19(11-15)29-17-5-7-23-12-16(17)22;/h3-4,6,8-11,16-17,23-24H,5,7,12H2,1-2H3;1H/t16-,17+;/m1./s1.
What are the key properties of N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride?
N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride has a molecular weight of 470.95 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 66893612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).