(2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole

C23H29NO2S — CID 10500195

IUPAC(2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESCc1cc(C)c(S(=O)(=O)N2[C@H](C)C(c3ccccc3)=C[C@@H]2C(C)C)c(C)c1
InChIInChI=1S/C23H29NO2S/c1-15(2)22-14-21(20-10-8-7-9-11-20)19(6)24(22)27(25,26)23-17(4)12-16(3)13-18(23)5/h7-15,19,22H,1-6H3/t19-,22-/m1/s1
InChIKeyMHBVNPKXSYCVCR-DENIHFKCSA-N
MW383.56 g/mol
LogP5.11
Rot. Bonds4

About (2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole

(2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole (PubChem CID 10500195) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is (2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole
PubChem CID10500195
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name(2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESCc1cc(C)c(S(=O)(=O)N2[C@H](C)C(c3ccccc3)=C[C@@H]2C(C)C)c(C)c1
InChIInChI=1S/C23H29NO2S/c1-15(2)22-14-21(20-10-8-7-9-11-20)19(6)24(22)27(25,26)23-17(4)12-16(3)13-18(23)5/h7-15,19,22H,1-6H3/t19-,22-/m1/s1
InChIKeyMHBVNPKXSYCVCR-DENIHFKCSA-N
XLogP5.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole?
The IUPAC name of (2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole (CID 10500195) is (2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole.
What is the SMILES notation for (2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole?
The canonical SMILES for (2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole is Cc1cc(C)c(S(=O)(=O)N2[C@H](C)C(c3ccccc3)=C[C@@H]2C(C)C)c(C)c1.
What is the InChIKey of (2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole?
The InChIKey is MHBVNPKXSYCVCR-DENIHFKCSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-15(2)22-14-21(20-10-8-7-9-11-20)19(6)24(22)27(25,26)23-17(4)12-16(3)13-18(23)5/h7-15,19,22H,1-6H3/t19-,22-/m1/s1.
What are the key properties of (2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole?
(2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole has a molecular weight of 383.56 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole is sourced from PubChem (CID 10500195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).