ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate

C18H21ClN2O4S — CID 3300385

IUPACethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(S(=O)(=O)c2cccc3cccc(Cl)c23)CC1
InChIInChI=1S/C18H21ClN2O4S/c1-2-25-17(22)13-20-9-11-21(12-10-20)26(23,24)16-8-4-6-14-5-3-7-15(19)18(14)16/h3-8H,2,9-13H2,1H3
InChIKeyLOFORMLTOSTVRW-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.36
Rot. Bonds5

About ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate

ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate (PubChem CID 3300385) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate
PubChem CID3300385
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Nameethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(S(=O)(=O)c2cccc3cccc(Cl)c23)CC1
InChIInChI=1S/C18H21ClN2O4S/c1-2-25-17(22)13-20-9-11-21(12-10-20)26(23,24)16-8-4-6-14-5-3-7-15(19)18(14)16/h3-8H,2,9-13H2,1H3
InChIKeyLOFORMLTOSTVRW-UHFFFAOYSA-N
XLogP2.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid
CID 3741176
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
1-(8-chloronaphthalen-1-yl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 3520156
ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate
CID 52788016
ethyl 2-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 3702390
1-(8-chloronaphthalen-1-yl)sulfonyl-4-phenylpiperazine
CID 3836350
1-(8-chloronaphthalen-1-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 4678794
ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate
CID 3781689
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-N-pentan-3-ylacetamide
CID 8758220
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate (CID 3300385) is ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate is CCOC(=O)CN1CCN(S(=O)(=O)c2cccc3cccc(Cl)c23)CC1.
What is the InChIKey of ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate?
The InChIKey is LOFORMLTOSTVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-2-25-17(22)13-20-9-11-21(12-10-20)26(23,24)16-8-4-6-14-5-3-7-15(19)18(14)16/h3-8H,2,9-13H2,1H3.
What are the key properties of ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate?
ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate has a molecular weight of 396.90 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 3300385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).