2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide

C22H27N3O4S — CID 66893588

IUPAC2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(CN2CCNC(C)C2)c2occc2c1
InChIInChI=1S/C22H27N3O4S/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)14-25-8-7-23-16(2)13-25/h4-6,9-12,16,23-24H,7-8,13-14H2,1-3H3
InChIKeyOBFUCTKBNTZKKN-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.34
Rot. Bonds6

About 2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide

2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide (PubChem CID 66893588) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide
PubChem CID66893588
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(CN2CCNC(C)C2)c2occc2c1
InChIInChI=1S/C22H27N3O4S/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)14-25-8-7-23-16(2)13-25/h4-6,9-12,16,23-24H,7-8,13-14H2,1-3H3
InChIKeyOBFUCTKBNTZKKN-UHFFFAOYSA-N
XLogP3.34
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893978
2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride
CID 131728389
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
1-[(2-methoxy-5-methylphenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924453
N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893612
[N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate
CID 91170254
(2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
CID 87897684
(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510186
(3R)-1-[(2-methoxyphenyl)methyl]-3-methylpiperazine
CID 95443854
(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide (CID 66893588) is 2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)Nc1cc(CN2CCNC(C)C2)c2occc2c1.
What is the InChIKey of 2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide?
The InChIKey is OBFUCTKBNTZKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/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)14-25-8-7-23-16(2)13-25/h4-6,9-12,16,23-24H,7-8,13-14H2,1-3H3.
What are the key properties of 2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide?
2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 3.34, 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-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide is sourced from PubChem (CID 66893588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).