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

C22H25NO4S — CID 6610083

IUPACethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H25NO4S/c1-4-18-15-20(22(24)27-5-2)21(17-9-7-6-8-10-17)23(18)28(25,26)19-13-11-16(3)12-14-19/h6-15,18,21H,4-5H2,1-3H3/t18-,21+/m1/s1
InChIKeyHNRRQNMIPXJTBN-NQIIRXRSSA-N
MW399.51 g/mol
LogP4.01
Rot. Bonds6

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

ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610083) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610083
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H25NO4S/c1-4-18-15-20(22(24)27-5-2)21(17-9-7-6-8-10-17)23(18)28(25,26)19-13-11-16(3)12-14-19/h6-15,18,21H,4-5H2,1-3H3/t18-,21+/m1/s1
InChIKeyHNRRQNMIPXJTBN-NQIIRXRSSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 6610083) is ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is HNRRQNMIPXJTBN-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-18-15-20(22(24)27-5-2)21(17-9-7-6-8-10-17)23(18)28(25,26)19-13-11-16(3)12-14-19/h6-15,18,21H,4-5H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).