ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate

C21H33N3O5S — CID 24553998

IUPACethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O5S/c1-5-29-20(26)24-14-11-17(12-15-24)23-19(25)10-13-22-30(27,28)18-8-6-16(7-9-18)21(2,3)4/h6-9,17,22H,5,10-15H2,1-4H3,(H,23,25)
InChIKeySWLAFJIUFVUFKF-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.39
Rot. Bonds7

About ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate (PubChem CID 24553998) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate
PubChem CID24553998
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Nameethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O5S/c1-5-29-20(26)24-14-11-17(12-15-24)23-19(25)10-13-22-30(27,28)18-8-6-16(7-9-18)21(2,3)4/h6-9,17,22H,5,10-15H2,1-4H3,(H,23,25)
InChIKeySWLAFJIUFVUFKF-UHFFFAOYSA-N
XLogP2.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate (CID 24553998) is ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate?
The InChIKey is SWLAFJIUFVUFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-5-29-20(26)24-14-11-17(12-15-24)23-19(25)10-13-22-30(27,28)18-8-6-16(7-9-18)21(2,3)4/h6-9,17,22H,5,10-15H2,1-4H3,(H,23,25).
What are the key properties of ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 24553998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).