[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone

C16H16Cl2N2O4S — CID 56578801

IUPAC[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H16Cl2N2O4S/c17-13-4-3-12(10-14(13)18)11-25(22,23)20-7-5-19(6-8-20)16(21)15-2-1-9-24-15/h1-4,9-10H,5-8,11H2
InChIKeyLJDMZKYNZDMGSL-UHFFFAOYSA-N
MW403.29 g/mol
LogP2.87
Rot. Bonds4

About [4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 56578801) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID56578801
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC Name[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H16Cl2N2O4S/c17-13-4-3-12(10-14(13)18)11-25(22,23)20-7-5-19(6-8-20)16(21)15-2-1-9-24-15/h1-4,9-10H,5-8,11H2
InChIKeyLJDMZKYNZDMGSL-UHFFFAOYSA-N
XLogP2.87
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110798091
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56513256
2-(3,4-dichloroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004702
(3,4-dichlorophenyl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46609681
1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56581958
furan-2-yl-(4-piperidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 5298740
1-[(3,4-dichlorophenyl)methylsulfonyl]piperazine
CID 119961725
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7342085
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2350113
[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 3264511
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-piperidin-1-ylsulfonylpropan-1-one
CID 110342641

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 56578801) is [4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is LJDMZKYNZDMGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c17-13-4-3-12(10-14(13)18)11-25(22,23)20-7-5-19(6-8-20)16(21)15-2-1-9-24-15/h1-4,9-10H,5-8,11H2.
What are the key properties of [4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 403.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 56578801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).