tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

C24H29Cl2N3O6S — CID 59260784

IUPACtert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H29Cl2N3O6S/c1-24(2,3)35-23(31)28-8-10-29(11-9-28)36(32,33)21-12-16(22(30)27(4)5)6-7-20(21)34-19-14-17(25)13-18(26)15-19/h6-7,12-15H,8-11H2,1-5H3
InChIKeyJIBQUVFMGQWASR-UHFFFAOYSA-N
MW558.48 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 59260784) has the molecular formula C24H29Cl2N3O6S and a molecular weight of 558.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID59260784
Molecular FormulaC24H29Cl2N3O6S
Molecular Weight558.48 g/mol
Exact Mass557.12
IUPAC Nametert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H29Cl2N3O6S/c1-24(2,3)35-23(31)28-8-10-29(11-9-28)36(32,33)21-12-16(22(30)27(4)5)6-7-20(21)34-19-14-17(25)13-18(26)15-19/h6-7,12-15H,8-11H2,1-5H3
InChIKeyJIBQUVFMGQWASR-UHFFFAOYSA-N
XLogP4.73
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-dichlorophenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 59260923
ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 142218969
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
1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 90740064
4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 67547734
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate
CID 90995513
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
CID 142944501
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate
CID 59260732
4-chloro-N,N-dimethyl-3-morpholin-4-ylsulfonylbenzamide
CID 1092795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 59260784) is tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is CN(C)C(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is JIBQUVFMGQWASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O6S/c1-24(2,3)35-23(31)28-8-10-29(11-9-28)36(32,33)21-12-16(22(30)27(4)5)6-7-20(21)34-19-14-17(25)13-18(26)15-19/h6-7,12-15H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 558.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59260784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).