(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one

C20H23FN2O3S2 — CID 41258843

IUPAC(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one
SMILESC[C@@H](SCc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23FN2O3S2/c1-16(27-15-17-7-9-18(21)10-8-17)20(24)22-11-13-23(14-12-22)28(25,26)19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3/t16-/m1/s1
InChIKeyNHNOARWZEFATAT-MRXNPFEDSA-N
MW422.55 g/mol
LogP2.98
Rot. Bonds6

About (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one (PubChem CID 41258843) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one
PubChem CID41258843
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one
SMILESC[C@@H](SCc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23FN2O3S2/c1-16(27-15-17-7-9-18(21)10-8-17)20(24)22-11-13-23(14-12-22)28(25,26)19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3/t16-/m1/s1
InChIKeyNHNOARWZEFATAT-MRXNPFEDSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one (CID 41258843) is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one is C[C@@H](SCc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The InChIKey is NHNOARWZEFATAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c1-16(27-15-17-7-9-18(21)10-8-17)20(24)22-11-13-23(14-12-22)28(25,26)19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one has a molecular weight of 422.55 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 41258843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).