[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C23H27N3O7S2 — CID 6217722

IUPAC[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H27N3O7S2/c1-18(33-22(27)17-24-34(29,30)16-13-19-7-3-2-4-8-19)23(28)25-20-9-11-21(12-10-20)35(31,32)26-14-5-6-15-26/h2-4,7-13,16,18,24H,5-6,14-15,17H2,1H3,(H,25,28)/b16-13+
InChIKeyKDXCANJAXNUASH-DTQAZKPQSA-N
MW521.62 g/mol
LogP1.93
Rot. Bonds10

About [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 6217722) has the molecular formula C23H27N3O7S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID6217722
Molecular FormulaC23H27N3O7S2
Molecular Weight521.62 g/mol
Exact Mass521.13
IUPAC Name[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H27N3O7S2/c1-18(33-22(27)17-24-34(29,30)16-13-19-7-3-2-4-8-19)23(28)25-20-9-11-21(12-10-20)35(31,32)26-14-5-6-15-26/h2-4,7-13,16,18,24H,5-6,14-15,17H2,1H3,(H,25,28)/b16-13+
InChIKeyKDXCANJAXNUASH-DTQAZKPQSA-N
XLogP1.93
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 6217722) is [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is CC(OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is KDXCANJAXNUASH-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H27N3O7S2/c1-18(33-22(27)17-24-34(29,30)16-13-19-7-3-2-4-8-19)23(28)25-20-9-11-21(12-10-20)35(31,32)26-14-5-6-15-26/h2-4,7-13,16,18,24H,5-6,14-15,17H2,1H3,(H,25,28)/b16-13+.
What are the key properties of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 521.62 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 6217722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).