ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate

C22H27N3O5S — CID 1143256

IUPACethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-3-30-22(27)24-14-12-23(13-15-24)21(26)17-25(19-9-7-8-18(2)16-19)31(28,29)20-10-5-4-6-11-20/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyAEVCSQFPOCZQMM-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.49
Rot. Bonds6

About ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate (PubChem CID 1143256) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate
PubChem CID1143256
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-3-30-22(27)24-14-12-23(13-15-24)21(26)17-25(19-9-7-8-18(2)16-19)31(28,29)20-10-5-4-6-11-20/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyAEVCSQFPOCZQMM-UHFFFAOYSA-N
XLogP2.49
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-Acetylpiperazin-1-Yl)-2-Fluorobenzyl]-N-Cyclobutylbenzenesulfonamide
CID 86346644
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 999998
Methyl N-(3-methylphenyl)-N-(phenylsulfonyl)glycinate
CID 875707
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 989253
2-{4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3244408
N,N-Diethyl-2-[(4-ethyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 10475401
N,N-Diethyl-2-[(3-fluoro-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 44580809
N,N-Diethyl-2-[(toluene-2-sulfonyl)-p-tolyl-amino]-acetamide
CID 44581169
N,N-Diethyl-2-[(toluene-3-sulfonyl)-p-tolyl-amino]-acetamide
CID 44581172
Tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954828
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-4-fluorobenzenesulfonamide
CID 89659219
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-ethyl-1-phenylmethanesulfonamide
CID 89659369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate (CID 1143256) is ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate?
The InChIKey is AEVCSQFPOCZQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-3-30-22(27)24-14-12-23(13-15-24)21(26)17-25(19-9-7-8-18(2)16-19)31(28,29)20-10-5-4-6-11-20/h4-11,16H,3,12-15,17H2,1-2H3.
What are the key properties of ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1143256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).