2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride

C13H16ClFN2O3S — CID 86713352

IUPAC2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride
SMILESCCN1CCN(Cc2cc(F)ccc2S(=O)(=O)Cl)C(=O)C1
InChIInChI=1S/C13H16ClFN2O3S/c1-2-16-5-6-17(13(18)9-16)8-10-7-11(15)3-4-12(10)21(14,19)20/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyNXRRRDRMQFFCNT-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.42
Rot. Bonds4

About 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride

2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride (PubChem CID 86713352) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride
PubChem CID86713352
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride
SMILESCCN1CCN(Cc2cc(F)ccc2S(=O)(=O)Cl)C(=O)C1
InChIInChI=1S/C13H16ClFN2O3S/c1-2-16-5-6-17(13(18)9-16)8-10-7-11(15)3-4-12(10)21(14,19)20/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyNXRRRDRMQFFCNT-UHFFFAOYSA-N
XLogP1.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride (CID 86713352) is 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride is CCN1CCN(Cc2cc(F)ccc2S(=O)(=O)Cl)C(=O)C1.
What is the InChIKey of 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride?
The InChIKey is NXRRRDRMQFFCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-2-16-5-6-17(13(18)9-16)8-10-7-11(15)3-4-12(10)21(14,19)20/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride?
2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride has a molecular weight of 334.80 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 86713352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).