[4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone

C10H13ClN2O3S2 — CID 63664693

IUPAC[4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C10H13ClN2O3S2/c11-8-18(15,16)13-5-3-12(4-6-13)10(14)9-2-1-7-17-9/h1-2,7H,3-6,8H2
InChIKeyKEXKRJKKXGSZFE-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.03
Rot. Bonds3

About [4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 63664693) has the molecular formula C10H13ClN2O3S2 and a molecular weight of 308.81 g/mol. Its IUPAC name is [4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID63664693
Molecular FormulaC10H13ClN2O3S2
Molecular Weight308.81 g/mol
Exact Mass308.01
IUPAC Name[4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C10H13ClN2O3S2/c11-8-18(15,16)13-5-3-12(4-6-13)10(14)9-2-1-7-17-9/h1-2,7H,3-6,8H2
InChIKeyKEXKRJKKXGSZFE-UHFFFAOYSA-N
XLogP1.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-morpholin-4-ylsulfonylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1256130
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
1-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26072779
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 764441
[3-(morpholin-4-ylsulfonylmethyl)azetidin-1-yl]-thiophen-2-ylmethanone
CID 125423656
N-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 47127631
2-ethyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110346934
2-(4-chlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022679

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 63664693) is [4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(S(=O)(=O)CCl)CC1.
What is the InChIKey of [4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KEXKRJKKXGSZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3S2/c11-8-18(15,16)13-5-3-12(4-6-13)10(14)9-2-1-7-17-9/h1-2,7H,3-6,8H2.
What are the key properties of [4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 308.81 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 63664693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).