(4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one

C23H23ClFN3O6S — CID 98385151

IUPAC(4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H23ClFN3O6S/c24-18-13-17(2-3-19(18)25)35(31,32)27-7-5-26(6-8-27)23(30)15-11-22(29)28(14-15)16-1-4-20-21(12-16)34-10-9-33-20/h1-4,12-13,15H,5-11,14H2/t15-/m1/s1
InChIKeyQBMHKZLRZKYQGC-OAHLLOKOSA-N
MW523.97 g/mol
LogP2.14
Rot. Bonds4

About (4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one

(4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (PubChem CID 98385151) has the molecular formula C23H23ClFN3O6S and a molecular weight of 523.97 g/mol. Its IUPAC name is (4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
PubChem CID98385151
Molecular FormulaC23H23ClFN3O6S
Molecular Weight523.97 g/mol
Exact Mass523.10
IUPAC Name(4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H23ClFN3O6S/c24-18-13-17(2-3-19(18)25)35(31,32)27-7-5-26(6-8-27)23(30)15-11-22(29)28(14-15)16-1-4-20-21(12-16)34-10-9-33-20/h1-4,12-13,15H,5-11,14H2/t15-/m1/s1
InChIKeyQBMHKZLRZKYQGC-OAHLLOKOSA-N
XLogP2.14
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.97
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 24682687
1-(3-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 43058688
1-(3-chloro-4-fluorophenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4278143
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55329713
4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
(4R)-1-(3-chlorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42582568
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 41236330
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (CID 98385151) is (4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The InChIKey is QBMHKZLRZKYQGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23ClFN3O6S/c24-18-13-17(2-3-19(18)25)35(31,32)27-7-5-26(6-8-27)23(30)15-11-22(29)28(14-15)16-1-4-20-21(12-16)34-10-9-33-20/h1-4,12-13,15H,5-11,14H2/t15-/m1/s1.
What are the key properties of (4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
(4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one has a molecular weight of 523.97 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is sourced from PubChem (CID 98385151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).