2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride

C22H29Cl2N3O4S — CID 131728389

IUPAC2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(CN2CCNCC2C)c2occc2c1.Cl.Cl
InChIInChI=1S/C22H27N3O4S.2ClH/c1-15-4-5-20(28-3)21(10-15)30(26,27)24-19-11-17-6-9-29-22(17)18(12-19)14-25-8-7-23-13-16(25)2;;/h4-6,9-12,16,23-24H,7-8,13-14H2,1-3H3;2*1H
InChIKeyRPRZJOFLOOKBMS-UHFFFAOYSA-N
MW502.46 g/mol
LogP4.19
Rot. Bonds6

About 2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride

2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride (PubChem CID 131728389) has the molecular formula C22H29Cl2N3O4S and a molecular weight of 502.46 g/mol. Its IUPAC name is 2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride
PubChem CID131728389
Molecular FormulaC22H29Cl2N3O4S
Molecular Weight502.46 g/mol
Exact Mass501.13
IUPAC Name2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(CN2CCNCC2C)c2occc2c1.Cl.Cl
InChIInChI=1S/C22H27N3O4S.2ClH/c1-15-4-5-20(28-3)21(10-15)30(26,27)24-19-11-17-6-9-29-22(17)18(12-19)14-25-8-7-23-13-16(25)2;;/h4-6,9-12,16,23-24H,7-8,13-14H2,1-3H3;2*1H
InChIKeyRPRZJOFLOOKBMS-UHFFFAOYSA-N
XLogP4.19
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide
CID 66893588
N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893978
N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893612
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
1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane
CID 66893572
(2R)-1-[(2,5-dimethylphenyl)methyl]-2-methylpiperazine
CID 82713288
tert-butyl (2R,5S)-4-[[5-[(2-chlorophenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 66893651
(2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
CID 87897684
1-[4-methoxy-3-[(2-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 62673685
(2R)-1-[(2-methoxyphenyl)methyl]-2-methylpiperazine
CID 82755826
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885
1-(2-methoxy-5-methylphenyl)sulfonyl-7-methyl-1,4-diazepane
CID 82252096

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride?
The IUPAC name of 2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride (CID 131728389) is 2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride?
The canonical SMILES for 2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride is COc1ccc(C)cc1S(=O)(=O)Nc1cc(CN2CCNCC2C)c2occc2c1.Cl.Cl.
What is the InChIKey of 2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride?
The InChIKey is RPRZJOFLOOKBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S.2ClH/c1-15-4-5-20(28-3)21(10-15)30(26,27)24-19-11-17-6-9-29-22(17)18(12-19)14-25-8-7-23-13-16(25)2;;/h4-6,9-12,16,23-24H,7-8,13-14H2,1-3H3;2*1H.
What are the key properties of 2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride?
2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride has a molecular weight of 502.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 131728389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).