[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone

C21H21BrN2O5S — CID 24503376

IUPAC[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)oc2ccccc12
InChIInChI=1S/C21H21BrN2O5S/c1-28-14-18-17-7-2-3-8-19(17)29-20(18)21(25)23-9-11-24(12-10-23)30(26,27)16-6-4-5-15(22)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyNBVPQNOCJBGRNE-UHFFFAOYSA-N
MW493.38 g/mol
LogP3.49
Rot. Bonds5

About [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone

[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone (PubChem CID 24503376) has the molecular formula C21H21BrN2O5S and a molecular weight of 493.38 g/mol. Its IUPAC name is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
PubChem CID24503376
Molecular FormulaC21H21BrN2O5S
Molecular Weight493.38 g/mol
Exact Mass492.04
IUPAC Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)oc2ccccc12
InChIInChI=1S/C21H21BrN2O5S/c1-28-14-18-17-7-2-3-8-19(17)29-20(18)21(25)23-9-11-24(12-10-23)30(26,27)16-6-4-5-15(22)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyNBVPQNOCJBGRNE-UHFFFAOYSA-N
XLogP3.49
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 38067374
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 29456814
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 55601347
[3-(methoxymethyl)-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 18105358
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573803
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9092877
2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55641422
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9077159
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 16550716
N-[[1-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55665868
4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 27868289
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 2474519

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone (CID 24503376) is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone is COCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)oc2ccccc12.
What is the InChIKey of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is NBVPQNOCJBGRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5S/c1-28-14-18-17-7-2-3-8-19(17)29-20(18)21(25)23-9-11-24(12-10-23)30(26,27)16-6-4-5-15(22)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 493.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 24503376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).