ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate

C23H26FNO4S — CID 6610081

IUPACethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F
InChIInChI=1S/C23H26FNO4S/c1-5-29-23(26)19-14-21(15(2)3)25(22(19)18-8-6-7-9-20(18)24)30(27,28)17-12-10-16(4)11-13-17/h6-15,21-22H,5H2,1-4H3/t21-,22-/m0/s1
InChIKeyAWXXJDGHPKRGDW-VXKWHMMOSA-N
MW431.53 g/mol
LogP4.39
Rot. Bonds6

About ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate

ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610081) has the molecular formula C23H26FNO4S and a molecular weight of 431.53 g/mol. Its IUPAC name is ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610081
Molecular FormulaC23H26FNO4S
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Nameethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F
InChIInChI=1S/C23H26FNO4S/c1-5-29-23(26)19-14-21(15(2)3)25(22(19)18-8-6-7-9-20(18)24)30(27,28)17-12-10-16(4)11-13-17/h6-15,21-22H,5H2,1-4H3/t21-,22-/m0/s1
InChIKeyAWXXJDGHPKRGDW-VXKWHMMOSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate (CID 6610081) is ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F.
What is the InChIKey of ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is AWXXJDGHPKRGDW-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H26FNO4S/c1-5-29-23(26)19-14-21(15(2)3)25(22(19)18-8-6-7-9-20(18)24)30(27,28)17-12-10-16(4)11-13-17/h6-15,21-22H,5H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).