(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone

C15H19ClN2O5S2 — CID 55813839

IUPAC(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H19ClN2O5S2/c16-14-4-2-1-3-13(14)15(19)17-6-8-18(9-7-17)25(22,23)12-5-10-24(20,21)11-12/h1-4,12H,5-11H2
InChIKeyPTRHHTCNTMRPGQ-UHFFFAOYSA-N
MW406.91 g/mol
LogP0.61
Rot. Bonds3

About (2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone

(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55813839) has the molecular formula C15H19ClN2O5S2 and a molecular weight of 406.91 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID55813839
Molecular FormulaC15H19ClN2O5S2
Molecular Weight406.91 g/mol
Exact Mass406.04
IUPAC Name(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H19ClN2O5S2/c16-14-4-2-1-3-13(14)15(19)17-6-8-18(9-7-17)25(22,23)12-5-10-24(20,21)11-12/h1-4,12H,5-11H2
InChIKeyPTRHHTCNTMRPGQ-UHFFFAOYSA-N
XLogP0.61
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
CID 51960585
2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperazine-1-carbonyl]phenyl]sulfanyl-N,N-dimethylacetamide
CID 51960582
(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
CID 124739681
[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 55814155
3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
CID 20995140
5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 55815601
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 55815683
(2-chlorophenyl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 42947009
(4-cyclopentylsulfonylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 110363728
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
(2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
CID 91819175

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone (CID 55813839) is (2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is PTRHHTCNTMRPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5S2/c16-14-4-2-1-3-13(14)15(19)17-6-8-18(9-7-17)25(22,23)12-5-10-24(20,21)11-12/h1-4,12H,5-11H2.
What are the key properties of (2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone?
(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 406.91 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55813839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).