ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate

C22H24N2O6S — CID 51359197

IUPACethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H24N2O6S/c1-4-30-22(25)19-14-20(15(2)3)23(21(19)16-8-6-5-7-9-16)31(28,29)18-12-10-17(11-13-18)24(26)27/h5-15,20-21H,4H2,1-3H3/t20-,21-/m0/s1
InChIKeyFQZDWXNVMYHDFJ-SFTDATJTSA-N
MW444.51 g/mol
LogP3.85
Rot. Bonds7

About ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate

ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359197) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359197
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Nameethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H24N2O6S/c1-4-30-22(25)19-14-20(15(2)3)23(21(19)16-8-6-5-7-9-16)31(28,29)18-12-10-17(11-13-18)24(26)27/h5-15,20-21H,4H2,1-3H3/t20-,21-/m0/s1
InChIKeyFQZDWXNVMYHDFJ-SFTDATJTSA-N
XLogP3.85
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate (CID 51359197) is ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is FQZDWXNVMYHDFJ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-4-30-22(25)19-14-20(15(2)3)23(21(19)16-8-6-5-7-9-16)31(28,29)18-12-10-17(11-13-18)24(26)27/h5-15,20-21H,4H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).