tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate

C24H27NO4S — CID 139123905

IUPACtert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)c2cc([C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)c[nH]2)cc1
InChIInChI=1S/C24H27NO4S/c1-17-10-12-20(13-11-17)30(27,28)22-15-19(16-25-22)21(23(26)29-24(2,3)4)14-18-8-6-5-7-9-18/h5-13,15-16,21,25H,14H2,1-4H3/t21-/m1/s1
InChIKeyBMDODBPXEKZJHV-OAQYLSRUSA-N
MW425.55 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate

tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate (PubChem CID 139123905) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate
PubChem CID139123905
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Nametert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)c2cc([C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)c[nH]2)cc1
InChIInChI=1S/C24H27NO4S/c1-17-10-12-20(13-11-17)30(27,28)22-15-19(16-25-22)21(23(26)29-24(2,3)4)14-18-8-6-5-7-9-18/h5-13,15-16,21,25H,14H2,1-4H3/t21-/m1/s1
InChIKeyBMDODBPXEKZJHV-OAQYLSRUSA-N
XLogP4.82
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate (CID 139123905) is tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)c2cc([C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)c[nH]2)cc1.
What is the InChIKey of tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate?
The InChIKey is BMDODBPXEKZJHV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-17-10-12-20(13-11-17)30(27,28)22-15-19(16-25-22)21(23(26)29-24(2,3)4)14-18-8-6-5-7-9-18/h5-13,15-16,21,25H,14H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate?
tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate has a molecular weight of 425.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 139123905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).