ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate

C14H16Cl2N2O5S — CID 1478976

IUPACethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N2O5S/c1-2-23-13(19)8-11-14(20)17-5-6-18(11)24(21,22)12-4-3-9(15)7-10(12)16/h3-4,7,11H,2,5-6,8H2,1H3,(H,17,20)/t11-/m0/s1
InChIKeyXNZLSQSAAQKKDU-NSHDSACASA-N
MW395.26 g/mol
LogP1.44
Rot. Bonds5

About ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate

ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate (PubChem CID 1478976) has the molecular formula C14H16Cl2N2O5S and a molecular weight of 395.26 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
PubChem CID1478976
Molecular FormulaC14H16Cl2N2O5S
Molecular Weight395.26 g/mol
Exact Mass394.02
IUPAC Nameethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N2O5S/c1-2-23-13(19)8-11-14(20)17-5-6-18(11)24(21,22)12-4-3-9(15)7-10(12)16/h3-4,7,11H,2,5-6,8H2,1H3,(H,17,20)/t11-/m0/s1
InChIKeyXNZLSQSAAQKKDU-NSHDSACASA-N
XLogP1.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 3767271
ethyl 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479023
2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetic acid
CID 66756006
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034
3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17079717
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 143068313
ethyl 2-(2-ethyl-3-oxopiperazin-1-yl)sulfonylacetate
CID 63600686
2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]methyl]acetamide
CID 25106274
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073637
2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810912

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate (CID 1478976) is ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate is CCOC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The InChIKey is XNZLSQSAAQKKDU-NSHDSACASA-N. The full InChI is InChI=1S/C14H16Cl2N2O5S/c1-2-23-13(19)8-11-14(20)17-5-6-18(11)24(21,22)12-4-3-9(15)7-10(12)16/h3-4,7,11H,2,5-6,8H2,1H3,(H,17,20)/t11-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate has a molecular weight of 395.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 1478976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).