ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate

C13H18ClN3O6S2 — CID 10070234

IUPACethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C13H18ClN3O6S2/c1-2-23-13(18)16-5-7-17(8-6-16)25(21,22)10-3-4-11(14)12(9-10)24(15,19)20/h3-4,9H,2,5-8H2,1H3,(H2,15,19,20)
InChIKeyQVIGRQIRSJKRRK-UHFFFAOYSA-N
MW411.89 g/mol
LogP0.45
Rot. Bonds4

About ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 10070234) has the molecular formula C13H18ClN3O6S2 and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID10070234
Molecular FormulaC13H18ClN3O6S2
Molecular Weight411.89 g/mol
Exact Mass411.03
IUPAC Nameethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C13H18ClN3O6S2/c1-2-23-13(18)16-5-7-17(8-6-16)25(21,22)10-3-4-11(14)12(9-10)24(15,19)20/h3-4,9H,2,5-8H2,1H3,(H2,15,19,20)
InChIKeyQVIGRQIRSJKRRK-UHFFFAOYSA-N
XLogP0.45
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 4-(3-methyl-4-propoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6472617
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ethyl 4-(6-propoxynaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 50876354
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CID 55565612
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate (CID 10070234) is ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1.
What is the InChIKey of ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is QVIGRQIRSJKRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O6S2/c1-2-23-13(18)16-5-7-17(8-6-16)25(21,22)10-3-4-11(14)12(9-10)24(15,19)20/h3-4,9H,2,5-8H2,1H3,(H2,15,19,20).
What are the key properties of ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 10070234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).