ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate

C17H24ClN3O5S — CID 8991491

IUPACethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H24ClN3O5S/c1-4-26-17(23)20-10-8-19(9-11-20)16(22)13(2)21(27(3,24)25)15-7-5-6-14(18)12-15/h5-7,12-13H,4,8-11H2,1-3H3/t13-/m1/s1
InChIKeyIHODFBJDRFYUIN-CYBMUJFWSA-N
MW417.92 g/mol
LogP1.80
Rot. Bonds5

About ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate

ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 8991491) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
PubChem CID8991491
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Nameethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H24ClN3O5S/c1-4-26-17(23)20-10-8-19(9-11-20)16(22)13(2)21(27(3,24)25)15-7-5-6-14(18)12-15/h5-7,12-13H,4,8-11H2,1-3H3/t13-/m1/s1
InChIKeyIHODFBJDRFYUIN-CYBMUJFWSA-N
XLogP1.80
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 2237096
ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 132672880
ethyl 4-[2-(3-chloro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1143028
N-(4-chlorophenyl)-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561130
(2R)-2-(3-chloro-N-methylsulfonylanilino)propanamide
CID 7393668
N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
CID 95186250
(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoic acid
CID 7393703
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-fluorophenyl)methanesulfonamide
CID 132671968
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N,N-dimethylpropanamide
CID 40635196
(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate
CID 7393700
N-(3-methylphenyl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]methanesulfonamide
CID 95119028
N-(3-fluorophenyl)-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95196387

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate (CID 8991491) is ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is IHODFBJDRFYUIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24ClN3O5S/c1-4-26-17(23)20-10-8-19(9-11-20)16(22)13(2)21(27(3,24)25)15-7-5-6-14(18)12-15/h5-7,12-13H,4,8-11H2,1-3H3/t13-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 417.92 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 8991491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).