ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C20H22ClN3O5S — CID 3368777

IUPACethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C20H22ClN3O5S/c1-2-29-20(26)23-10-12-24(13-11-23)30(27,28)18-8-6-15(7-9-18)19(25)22-17-5-3-4-16(21)14-17/h3-9,14H,2,10-13H2,1H3,(H,22,25)
InChIKeyYVULZAKWURBHOL-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.06
Rot. Bonds5

About ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 3368777) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID3368777
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Nameethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C20H22ClN3O5S/c1-2-29-20(26)23-10-12-24(13-11-23)30(27,28)18-8-6-15(7-9-18)19(25)22-17-5-3-4-16(21)14-17/h3-9,14H,2,10-13H2,1H3,(H,22,25)
InChIKeyYVULZAKWURBHOL-UHFFFAOYSA-N
XLogP3.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 3368777) is ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is YVULZAKWURBHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-2-29-20(26)23-10-12-24(13-11-23)30(27,28)18-8-6-15(7-9-18)19(25)22-17-5-3-4-16(21)14-17/h3-9,14H,2,10-13H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 451.93 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3368777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).