(2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid

C22H24ClNO4S — CID 16747778

IUPAC(2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=C[C@H]1C(C)(C)C
InChIInChI=1S/C22H24ClNO4S/c1-14-7-5-6-8-18(14)29(27,28)24-19(22(2,3)4)13-17(21(25)26)20(24)15-9-11-16(23)12-10-15/h5-13,19-20H,1-4H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyDJVVVWFFTGRCKY-PMACEKPBSA-N
MW433.96 g/mol
LogP4.82
Rot. Bonds4

About (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid

(2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 16747778) has the molecular formula C22H24ClNO4S and a molecular weight of 433.96 g/mol. Its IUPAC name is (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID16747778
Molecular FormulaC22H24ClNO4S
Molecular Weight433.96 g/mol
Exact Mass433.11
IUPAC Name(2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=C[C@H]1C(C)(C)C
InChIInChI=1S/C22H24ClNO4S/c1-14-7-5-6-8-18(14)29(27,28)24-19(22(2,3)4)13-17(21(25)26)20(24)15-9-11-16(23)12-10-15/h5-13,19-20H,1-4H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyDJVVVWFFTGRCKY-PMACEKPBSA-N
XLogP4.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (CID 16747778) is (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=C[C@H]1C(C)(C)C.
What is the InChIKey of (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is DJVVVWFFTGRCKY-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24ClNO4S/c1-14-7-5-6-8-18(14)29(27,28)24-19(22(2,3)4)13-17(21(25)26)20(24)15-9-11-16(23)12-10-15/h5-13,19-20H,1-4H3,(H,25,26)/t19-,20-/m0/s1.
What are the key properties of (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
(2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 433.96 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 16747778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).