[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

C20H25ClN2O5S — CID 19584996

IUPAC[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccc(COc3cc(C)c(Cl)c(C)c3)o2)CC1
InChIInChI=1S/C20H25ClN2O5S/c1-4-29(25,26)23-9-7-22(8-10-23)20(24)18-6-5-16(28-18)13-27-17-11-14(2)19(21)15(3)12-17/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyTZVSLJHPHCQAFT-UHFFFAOYSA-N
MW440.95 g/mol
LogP3.24
Rot. Bonds6

About [5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 19584996) has the molecular formula C20H25ClN2O5S and a molecular weight of 440.95 g/mol. Its IUPAC name is [5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID19584996
Molecular FormulaC20H25ClN2O5S
Molecular Weight440.95 g/mol
Exact Mass440.12
IUPAC Name[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccc(COc3cc(C)c(Cl)c(C)c3)o2)CC1
InChIInChI=1S/C20H25ClN2O5S/c1-4-29(25,26)23-9-7-22(8-10-23)20(24)18-6-5-16(28-18)13-27-17-11-14(2)19(21)15(3)12-17/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyTZVSLJHPHCQAFT-UHFFFAOYSA-N
XLogP3.24
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 19585382
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
CID 26872270
(4-benzylsulfonylpiperazin-1-yl)-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 32648097
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 27799823
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19294853
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297059
[4-(benzenesulfonyl)piperazin-1-yl]-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]methanone
CID 19585294
N-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 62484481
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 55623649
1-[4-[[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19325489
ethyl 4-[5-(methoxymethyl)furan-2-carbonyl]piperazine-1-carboxylate
CID 78833666
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19323639

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 19584996) is [5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)c2ccc(COc3cc(C)c(Cl)c(C)c3)o2)CC1.
What is the InChIKey of [5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is TZVSLJHPHCQAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5S/c1-4-29(25,26)23-9-7-22(8-10-23)20(24)18-6-5-16(28-18)13-27-17-11-14(2)19(21)15(3)12-17/h5-6,11-12H,4,7-10,13H2,1-3H3.
What are the key properties of [5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 440.95 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 19584996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).