ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C20H21F2N3O5S — CID 3239148

IUPACethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C20H21F2N3O5S/c1-2-30-20(27)24-9-11-25(12-10-24)31(28,29)16-6-3-14(4-7-16)19(26)23-18-8-5-15(21)13-17(18)22/h3-8,13H,2,9-12H2,1H3,(H,23,26)
InChIKeyBILMSGKVTSDFGK-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.68
Rot. Bonds5

About ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 3239148) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID3239148
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Nameethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C20H21F2N3O5S/c1-2-30-20(27)24-9-11-25(12-10-24)31(28,29)16-6-3-14(4-7-16)19(26)23-18-8-5-15(21)13-17(18)22/h3-8,13H,2,9-12H2,1H3,(H,23,26)
InChIKeyBILMSGKVTSDFGK-UHFFFAOYSA-N
XLogP2.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 3239148) is ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is BILMSGKVTSDFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5S/c1-2-30-20(27)24-9-11-25(12-10-24)31(28,29)16-6-3-14(4-7-16)19(26)23-18-8-5-15(21)13-17(18)22/h3-8,13H,2,9-12H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3239148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).