[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C24H25BrN2O4S — CID 3593666

IUPAC[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(Br)cc4)o3)CC2)c1C
InChIInChI=1S/C24H25BrN2O4S/c1-17-4-3-5-22(18(17)2)26-12-14-27(15-13-26)24(28)23-11-8-20(31-23)16-32(29,30)21-9-6-19(25)7-10-21/h3-11H,12-16H2,1-2H3
InChIKeyWIEBIAAZRFXWBO-UHFFFAOYSA-N
MW517.45 g/mol
LogP4.60
Rot. Bonds5

About [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 3593666) has the molecular formula C24H25BrN2O4S and a molecular weight of 517.45 g/mol. Its IUPAC name is [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID3593666
Molecular FormulaC24H25BrN2O4S
Molecular Weight517.45 g/mol
Exact Mass516.07
IUPAC Name[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(Br)cc4)o3)CC2)c1C
InChIInChI=1S/C24H25BrN2O4S/c1-17-4-3-5-22(18(17)2)26-12-14-27(15-13-26)24(28)23-11-8-20(31-23)16-32(29,30)21-9-6-19(25)7-10-21/h3-11H,12-16H2,1-2H3
InChIKeyWIEBIAAZRFXWBO-UHFFFAOYSA-N
XLogP4.60
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5307553
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 3593661
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone
CID 20899310
[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 20859632
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573978
azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
CID 4790235
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26865488
[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5307714
[5-(4-chlorophenyl)furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 30275578
[5-(2-chlorophenyl)furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 40676181

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 3593666) is [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(Br)cc4)o3)CC2)c1C.
What is the InChIKey of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is WIEBIAAZRFXWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4S/c1-17-4-3-5-22(18(17)2)26-12-14-27(15-13-26)24(28)23-11-8-20(31-23)16-32(29,30)21-9-6-19(25)7-10-21/h3-11H,12-16H2,1-2H3.
What are the key properties of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 517.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3593666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).