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

C21H24ClN3O5S — CID 2899671

IUPACethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O5S/c1-2-30-21(27)24-13-11-23(12-14-24)20(26)16-25(18-8-6-7-17(22)15-18)31(28,29)19-9-4-3-5-10-19/h3-10,15H,2,11-14,16H2,1H3
InChIKeyWAIKOCIZOOGELG-UHFFFAOYSA-N
MW465.96 g/mol
LogP2.84
Rot. Bonds6

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

ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate (PubChem CID 2899671) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
PubChem CID2899671
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Nameethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O5S/c1-2-30-21(27)24-13-11-23(12-14-24)20(26)16-25(18-8-6-7-17(22)15-18)31(28,29)19-9-4-3-5-10-19/h3-10,15H,2,11-14,16H2,1H3
InChIKeyWAIKOCIZOOGELG-UHFFFAOYSA-N
XLogP2.84
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(3-chloro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1143028
ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate
CID 51344103
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 126131447
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
N-(3-chlorophenyl)-4-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1318370
ethyl 1-[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]piperidine-4-carboxylate
CID 2973500
N-(4-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 51343656
ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1006889
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 40537954
ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1148688
4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2229651
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate (CID 2899671) is ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate?
The InChIKey is WAIKOCIZOOGELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-2-30-21(27)24-13-11-23(12-14-24)20(26)16-25(18-8-6-7-17(22)15-18)31(28,29)19-9-4-3-5-10-19/h3-10,15H,2,11-14,16H2,1H3.
What are the key properties of ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate has a molecular weight of 465.96 g/mol, XLogP of 2.84, 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-chloroanilino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 2899671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).