[5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C23H23ClN2O4S — CID 22554569

IUPAC[5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(CS(=O)c4ccccc4Cl)o3)CC2)c1
InChIInChI=1S/C23H23ClN2O4S/c1-29-18-6-4-5-17(15-18)25-11-13-26(14-12-25)23(27)21-10-9-19(30-21)16-31(28)22-8-3-2-7-20(22)24/h2-10,15H,11-14,16H2,1H3
InChIKeyIIWLJFOFUWEMJY-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.21
Rot. Bonds6

About [5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

[5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 22554569) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is [5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID22554569
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name[5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(CS(=O)c4ccccc4Cl)o3)CC2)c1
InChIInChI=1S/C23H23ClN2O4S/c1-29-18-6-4-5-17(15-18)25-11-13-26(14-12-25)23(27)21-10-9-19(30-21)16-31(28)22-8-3-2-7-20(22)24/h2-10,15H,11-14,16H2,1H3
InChIKeyIIWLJFOFUWEMJY-UHFFFAOYSA-N
XLogP4.21
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 22554570
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573978
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 92730218
[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone
CID 21045639
[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1224869
[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone
CID 35333195
[5-[(4-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 20859513
[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 5003913
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 41038064
3-(3-chloro-4-methylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 38601321
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 112800527

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 22554569) is [5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)c4ccccc4Cl)o3)CC2)c1.
What is the InChIKey of [5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is IIWLJFOFUWEMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-29-18-6-4-5-17(15-18)25-11-13-26(14-12-25)23(27)21-10-9-19(30-21)16-31(28)22-8-3-2-7-20(22)24/h2-10,15H,11-14,16H2,1H3.
What are the key properties of [5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 458.97 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22554569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).