ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate

C22H33N3O5S — CID 1006978

IUPACethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1
InChIInChI=1S/C22H33N3O5S/c1-2-30-22(27)25-16-14-24(15-17-25)21(26)13-10-18-8-11-20(12-9-18)31(28,29)23-19-6-4-3-5-7-19/h8-9,11-12,19,23H,2-7,10,13-17H2,1H3
InChIKeyIOZIQJDXNLYPSZ-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.53
Rot. Bonds7

About ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate (PubChem CID 1006978) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
PubChem CID1006978
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nameethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1
InChIInChI=1S/C22H33N3O5S/c1-2-30-22(27)25-16-14-24(15-17-25)21(26)13-10-18-8-11-20(12-9-18)31(28,29)23-19-6-4-3-5-7-19/h8-9,11-12,19,23H,2-7,10,13-17H2,1H3
InChIKeyIOZIQJDXNLYPSZ-UHFFFAOYSA-N
XLogP2.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate (CID 1006978) is ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The InChIKey is IOZIQJDXNLYPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-2-30-22(27)25-16-14-24(15-17-25)21(26)13-10-18-8-11-20(12-9-18)31(28,29)23-19-6-4-3-5-7-19/h8-9,11-12,19,23H,2-7,10,13-17H2,1H3.
What are the key properties of ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(cyclohexylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 1006978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).