(2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide

C20H21N3O6S — CID 11849751

IUPAC(2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide
SMILESO=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O6S/c24-14-16(13-15-5-2-1-3-6-15)21-20(25)19-7-4-12-22(19)30(28,29)18-10-8-17(9-11-18)23(26)27/h1-3,5-6,8-11,14,16,19H,4,7,12-13H2,(H,21,25)/t16?,19-/m1/s1
InChIKeyHFUIVSBLOYNQJD-LRTDYKAYSA-N
MW431.47 g/mol
LogP1.67
Rot. Bonds8

About (2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide

(2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 11849751) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is (2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide
PubChem CID11849751
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name(2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide
SMILESO=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O6S/c24-14-16(13-15-5-2-1-3-6-15)21-20(25)19-7-4-12-22(19)30(28,29)18-10-8-17(9-11-18)23(26)27/h1-3,5-6,8-11,14,16,19H,4,7,12-13H2,(H,21,25)/t16?,19-/m1/s1
InChIKeyHFUIVSBLOYNQJD-LRTDYKAYSA-N
XLogP1.67
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide (CID 11849751) is (2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide is O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is HFUIVSBLOYNQJD-LRTDYKAYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c24-14-16(13-15-5-2-1-3-6-15)21-20(25)19-7-4-12-22(19)30(28,29)18-10-8-17(9-11-18)23(26)27/h1-3,5-6,8-11,14,16,19H,4,7,12-13H2,(H,21,25)/t16?,19-/m1/s1.
What are the key properties of (2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide?
(2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-nitrophenyl)sulfonyl-N-(1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11849751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).