ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate

C22H26ClN3O6S — CID 1137865

IUPACethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26ClN3O6S/c1-3-32-22(28)25-13-11-24(12-14-25)21(27)16-26(19-15-17(23)9-10-20(19)31-2)33(29,30)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyLCVXZQNUFLLDGZ-UHFFFAOYSA-N
MW495.99 g/mol
LogP2.84
Rot. Bonds7

About ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate (PubChem CID 1137865) has the molecular formula C22H26ClN3O6S and a molecular weight of 495.99 g/mol. Its IUPAC name is ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate
PubChem CID1137865
Molecular FormulaC22H26ClN3O6S
Molecular Weight495.99 g/mol
Exact Mass495.12
IUPAC Nameethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26ClN3O6S/c1-3-32-22(28)25-13-11-24(12-14-25)21(27)16-26(19-15-17(23)9-10-20(19)31-2)33(29,30)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyLCVXZQNUFLLDGZ-UHFFFAOYSA-N
XLogP2.84
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate (CID 1137865) is ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate?
The InChIKey is LCVXZQNUFLLDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6S/c1-3-32-22(28)25-13-11-24(12-14-25)21(27)16-26(19-15-17(23)9-10-20(19)31-2)33(29,30)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate has a molecular weight of 495.99 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1137865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).