N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide

C20H20Br2N4O3S — CID 25196125

IUPACN-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
SMILESN#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)Cc1ccccc1
InChIInChI=1S/C20H20Br2N4O3S/c21-15-6-7-18(22)19(9-15)30(28,29)25-16-10-17(26(12-16)13-23)11-24-20(27)8-14-4-2-1-3-5-14/h1-7,9,16-17,25H,8,10-12H2,(H,24,27)/t16-,17-/m1/s1
InChIKeyCWQBKGYQLWHBJZ-IAGOWNOFSA-N
MW556.28 g/mol
LogP2.77
Rot. Bonds7

About N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide

N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide (PubChem CID 25196125) has the molecular formula C20H20Br2N4O3S and a molecular weight of 556.28 g/mol. Its IUPAC name is N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
PubChem CID25196125
Molecular FormulaC20H20Br2N4O3S
Molecular Weight556.28 g/mol
Exact Mass553.96
IUPAC NameN-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
SMILESN#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)Cc1ccccc1
InChIInChI=1S/C20H20Br2N4O3S/c21-15-6-7-18(22)19(9-15)30(28,29)25-16-10-17(26(12-16)13-23)11-24-20(27)8-14-4-2-1-3-5-14/h1-7,9,16-17,25H,8,10-12H2,(H,24,27)/t16-,17-/m1/s1
InChIKeyCWQBKGYQLWHBJZ-IAGOWNOFSA-N
XLogP2.77
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide (CID 25196125) is N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide is N#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)Cc1ccccc1.
What is the InChIKey of N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide?
The InChIKey is CWQBKGYQLWHBJZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H20Br2N4O3S/c21-15-6-7-18(22)19(9-15)30(28,29)25-16-10-17(26(12-16)13-23)11-24-20(27)8-14-4-2-1-3-5-14/h1-7,9,16-17,25H,8,10-12H2,(H,24,27)/t16-,17-/m1/s1.
What are the key properties of N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide?
N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide has a molecular weight of 556.28 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 25196125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).