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

C22H24ClNO4S — CID 51359203

IUPACethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H24ClNO4S/c1-4-18-14-20(22(25)28-5-2)21(16-7-6-8-17(23)13-16)24(18)29(26,27)19-11-9-15(3)10-12-19/h6-14,18,21H,4-5H2,1-3H3/t18-,21+/m1/s1
InChIKeyASDKDSQDNXQZBX-NQIIRXRSSA-N
MW433.96 g/mol
LogP4.66
Rot. Bonds6

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

ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359203) has the molecular formula C22H24ClNO4S and a molecular weight of 433.96 g/mol. Its IUPAC name is ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359203
Molecular FormulaC22H24ClNO4S
Molecular Weight433.96 g/mol
Exact Mass433.11
IUPAC Nameethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H24ClNO4S/c1-4-18-14-20(22(25)28-5-2)21(16-7-6-8-17(23)13-16)24(18)29(26,27)19-11-9-15(3)10-12-19/h6-14,18,21H,4-5H2,1-3H3/t18-,21+/m1/s1
InChIKeyASDKDSQDNXQZBX-NQIIRXRSSA-N
XLogP4.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 51359203) is ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is ASDKDSQDNXQZBX-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H24ClNO4S/c1-4-18-14-20(22(25)28-5-2)21(16-7-6-8-17(23)13-16)24(18)29(26,27)19-11-9-15(3)10-12-19/h6-14,18,21H,4-5H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 433.96 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).