ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate

C23H29N3O6S — CID 2928726

IUPACethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C23H29N3O6S/c1-4-31-23(28)25-16-14-24(15-17-25)22(27)18(2)26(33(3,29)30)19-10-12-21(13-11-19)32-20-8-6-5-7-9-20/h5-13,18H,4,14-17H2,1-3H3
InChIKeyLMFFCCHCZLAUME-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.93
Rot. Bonds7

About ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate

ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 2928726) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate
PubChem CID2928726
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Nameethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C23H29N3O6S/c1-4-31-23(28)25-16-14-24(15-17-25)22(27)18(2)26(33(3,29)30)19-10-12-21(13-11-19)32-20-8-6-5-7-9-20/h5-13,18H,4,14-17H2,1-3H3
InChIKeyLMFFCCHCZLAUME-UHFFFAOYSA-N
XLogP2.93
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate (CID 2928726) is ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is LMFFCCHCZLAUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-4-31-23(28)25-16-14-24(15-17-25)22(27)18(2)26(33(3,29)30)19-10-12-21(13-11-19)32-20-8-6-5-7-9-20/h5-13,18H,4,14-17H2,1-3H3.
What are the key properties of ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2928726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).