(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone

C15H19ClFN3O5S2 — CID 124739681

IUPAC(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
SMILESNc1c(F)cc(Cl)cc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H19ClFN3O5S2/c16-10-7-12(14(18)13(17)8-10)15(21)19-2-4-20(5-3-19)27(24,25)11-1-6-26(22,23)9-11/h7-8,11H,1-6,9,18H2/t11-/m1/s1
InChIKeyTWJWFBLFIIKZGU-LLVKDONJSA-N
MW439.92 g/mol
LogP0.34
Rot. Bonds3

About (2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone

(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone (PubChem CID 124739681) has the molecular formula C15H19ClFN3O5S2 and a molecular weight of 439.92 g/mol. Its IUPAC name is (2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
PubChem CID124739681
Molecular FormulaC15H19ClFN3O5S2
Molecular Weight439.92 g/mol
Exact Mass439.04
IUPAC Name(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
SMILESNc1c(F)cc(Cl)cc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H19ClFN3O5S2/c16-10-7-12(14(18)13(17)8-10)15(21)19-2-4-20(5-3-19)27(24,25)11-1-6-26(22,23)9-11/h7-8,11H,1-6,9,18H2/t11-/m1/s1
InChIKeyTWJWFBLFIIKZGU-LLVKDONJSA-N
XLogP0.34
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone
CID 55813839
(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
CID 51960585
4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
CID 122126322
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 55815683
(2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 126825227
1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide
CID 42364347
2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperazine-1-carbonyl]phenyl]sulfanyl-N,N-dimethylacetamide
CID 51960582
(4-cyclopentylsulfonylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 110363728
2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid
CID 61057559
5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 55815601
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 55814155

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone (CID 124739681) is (2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone is Nc1c(F)cc(Cl)cc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is TWJWFBLFIIKZGU-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19ClFN3O5S2/c16-10-7-12(14(18)13(17)8-10)15(21)19-2-4-20(5-3-19)27(24,25)11-1-6-26(22,23)9-11/h7-8,11H,1-6,9,18H2/t11-/m1/s1.
What are the key properties of (2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone?
(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 439.92 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 124739681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).