[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone

C21H24N2O5S2 — CID 42363448

IUPAC[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O5S2/c24-21(23-12-10-22(11-13-23)18-6-2-1-3-7-18)17-5-4-8-19(15-17)30(27,28)20-9-14-29(25,26)16-20/h1-8,15,20H,9-14,16H2/t20-/m1/s1
InChIKeyXTXPENXBNUFDDM-HXUWFJFHSA-N
MW448.57 g/mol
LogP1.61
Rot. Bonds4

About [3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone

[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 42363448) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is [3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID42363448
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O5S2/c24-21(23-12-10-22(11-13-23)18-6-2-1-3-7-18)17-5-4-8-19(15-17)30(27,28)20-9-14-29(25,26)16-20/h1-8,15,20H,9-14,16H2/t20-/m1/s1
InChIKeyXTXPENXBNUFDDM-HXUWFJFHSA-N
XLogP1.61
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 42362468
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42363640
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2556963
N-(2-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 4806668
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 26004005
3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 26004001
ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 38996692
N-cyclopentyl-3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 55569691
3-methyl-5-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 110678070
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42363694

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone (CID 42363448) is [3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is XTXPENXBNUFDDM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c24-21(23-12-10-22(11-13-23)18-6-2-1-3-7-18)17-5-4-8-19(15-17)30(27,28)20-9-14-29(25,26)16-20/h1-8,15,20H,9-14,16H2/t20-/m1/s1.
What are the key properties of [3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone?
[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 448.57 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 42363448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).