ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate

C19H29N3O5S — CID 2237096

IUPACethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C19H29N3O5S/c1-6-27-19(24)21-9-7-20(8-10-21)18(23)16(4)22(28(5,25)26)17-12-14(2)11-15(3)13-17/h11-13,16H,6-10H2,1-5H3/t16-/m1/s1
InChIKeyKCIFVMHPPCEZCC-MRXNPFEDSA-N
MW411.52 g/mol
LogP1.76
Rot. Bonds5

About ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate

ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 2237096) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
PubChem CID2237096
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Nameethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C19H29N3O5S/c1-6-27-19(24)21-9-7-20(8-10-21)18(23)16(4)22(28(5,25)26)17-12-14(2)11-15(3)13-17/h11-13,16H,6-10H2,1-5H3/t16-/m1/s1
InChIKeyKCIFVMHPPCEZCC-MRXNPFEDSA-N
XLogP1.76
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 8991491
ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 132672880
methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate
CID 967747
N-(3-methylphenyl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]methanesulfonamide
CID 95119028
ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate
CID 2980911
1-[(2S)-2-(3-methyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxamide
CID 95119036
N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(4-fluorophenyl)methanesulfonamide
CID 53281423
N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
CID 95186250
N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 2975386
ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate
CID 113168491
N-(2-methoxy-5-methylphenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)methanesulfonamide
CID 50946275
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 126384845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate (CID 2237096) is ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is KCIFVMHPPCEZCC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-6-27-19(24)21-9-7-20(8-10-21)18(23)16(4)22(28(5,25)26)17-12-14(2)11-15(3)13-17/h11-13,16H,6-10H2,1-5H3/t16-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 1.76, 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-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2237096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).