2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate

C17H14Cl3N2O5S- — CID 59260924

IUPAC2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate
SMILESO=C([O-])c1cc(S(=O)(=O)N2CCNCC2)c(Oc2cc(Cl)cc(Cl)c2)cc1Cl
InChIInChI=1S/C17H15Cl3N2O5S/c18-10-5-11(19)7-12(6-10)27-15-9-14(20)13(17(23)24)8-16(15)28(25,26)22-3-1-21-2-4-22/h5-9,21H,1-4H2,(H,23,24)/p-1
InChIKeyYRXOHBBVFUAKEV-UHFFFAOYSA-M
MW464.73 g/mol
LogP2.40
Rot. Bonds5

About 2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate

2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate (PubChem CID 59260924) has the molecular formula C17H14Cl3N2O5S- and a molecular weight of 464.73 g/mol. Its IUPAC name is 2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate
PubChem CID59260924
Molecular FormulaC17H14Cl3N2O5S-
Molecular Weight464.73 g/mol
Exact Mass462.97
IUPAC Name2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate
SMILESO=C([O-])c1cc(S(=O)(=O)N2CCNCC2)c(Oc2cc(Cl)cc(Cl)c2)cc1Cl
InChIInChI=1S/C17H15Cl3N2O5S/c18-10-5-11(19)7-12(6-10)27-15-9-14(20)13(17(23)24)8-16(15)28(25,26)22-3-1-21-2-4-22/h5-9,21H,1-4H2,(H,23,24)/p-1
InChIKeyYRXOHBBVFUAKEV-UHFFFAOYSA-M
XLogP2.40
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.73
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazine
CID 59260730
4-(3,5-dichlorophenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 59260923
1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 90740064
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
CID 158770344
5-chloro-2-methoxy-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 120893957
4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 67547734
5-chloro-2-methoxy-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide;hydrochloride
CID 120893956
1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
CID 59260774
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 59260893
[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate
CID 68808251
2,4-dichloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 6987912

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate?
The IUPAC name of 2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate (CID 59260924) is 2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate is O=C([O-])c1cc(S(=O)(=O)N2CCNCC2)c(Oc2cc(Cl)cc(Cl)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate?
The InChIKey is YRXOHBBVFUAKEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15Cl3N2O5S/c18-10-5-11(19)7-12(6-10)27-15-9-14(20)13(17(23)24)8-16(15)28(25,26)22-3-1-21-2-4-22/h5-9,21H,1-4H2,(H,23,24)/p-1.
What are the key properties of 2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate?
2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate has a molecular weight of 464.73 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate is sourced from PubChem (CID 59260924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).