ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate

C22H26ClN3O5S — CID 987612

IUPACethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26ClN3O5S/c1-2-31-22(28)25-14-12-24(13-15-25)21(27)17-26(16-18-8-10-19(23)11-9-18)32(29,30)20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3
InChIKeySJUIEJCZTWSYJO-UHFFFAOYSA-N
MW479.99 g/mol
LogP2.83
Rot. Bonds7

About ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 987612) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate
PubChem CID987612
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Nameethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26ClN3O5S/c1-2-31-22(28)25-14-12-24(13-15-25)21(27)17-26(16-18-8-10-19(23)11-9-18)32(29,30)20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3
InChIKeySJUIEJCZTWSYJO-UHFFFAOYSA-N
XLogP2.83
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate (CID 987612) is ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate?
The InChIKey is SJUIEJCZTWSYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-2-31-22(28)25-14-12-24(13-15-25)21(27)17-26(16-18-8-10-19(23)11-9-18)32(29,30)20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3.
What are the key properties of ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 479.99 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 987612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).