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

C15H18Br2N4O4S — CID 90744428

IUPAC[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid
SMILESCCN(C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N)C(=O)O
InChIInChI=1S/C15H18Br2N4O4S/c1-2-20(15(22)23)8-12-6-11(7-21(12)9-18)19-26(24,25)14-5-10(16)3-4-13(14)17/h3-5,11-12,19H,2,6-8H2,1H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyMDIUHWRNXGYMTB-VXGBXAGGSA-N
MW510.21 g/mol
LogP2.41
Rot. Bonds6

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

[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid (PubChem CID 90744428) has the molecular formula C15H18Br2N4O4S and a molecular weight of 510.21 g/mol. Its IUPAC name is [(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid.

Molecular Properties

Compound Name[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid
PubChem CID90744428
Molecular FormulaC15H18Br2N4O4S
Molecular Weight510.21 g/mol
Exact Mass507.94
IUPAC Name[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid
SMILESCCN(C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N)C(=O)O
InChIInChI=1S/C15H18Br2N4O4S/c1-2-20(15(22)23)8-12-6-11(7-21(12)9-18)19-26(24,25)14-5-10(16)3-4-13(14)17/h3-5,11-12,19H,2,6-8H2,1H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyMDIUHWRNXGYMTB-VXGBXAGGSA-N
XLogP2.41
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.21
LogP ≤ 52.41
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 [(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid?
The IUPAC name of [(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid (CID 90744428) is [(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid.
What is the SMILES notation for [(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid?
The canonical SMILES for [(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid is CCN(C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N)C(=O)O.
What is the InChIKey of [(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid?
The InChIKey is MDIUHWRNXGYMTB-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H18Br2N4O4S/c1-2-20(15(22)23)8-12-6-11(7-21(12)9-18)19-26(24,25)14-5-10(16)3-4-13(14)17/h3-5,11-12,19H,2,6-8H2,1H3,(H,22,23)/t11-,12-/m1/s1.
What are the key properties of [(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid?
[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid has a molecular weight of 510.21 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid is sourced from PubChem (CID 90744428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).