(3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C25H28N4O3S — CID 90405314

IUPAC(3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCCc1oc2ccccc2c1CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H28N4O3S/c1-3-23-20(19-11-7-8-12-24(19)32-23)13-26-22-15-29(14-21(22)18-9-5-4-6-10-18)33(30,31)25-16-28(2)17-27-25/h4-12,16-17,21-22,26H,3,13-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyQMJVVHOHZDDRHV-YADHBBJMSA-N
MW464.59 g/mol
LogP3.68
Rot. Bonds7

About (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405314) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405314
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name(3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCCc1oc2ccccc2c1CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H28N4O3S/c1-3-23-20(19-11-7-8-12-24(19)32-23)13-26-22-15-29(14-21(22)18-9-5-4-6-10-18)33(30,31)25-16-28(2)17-27-25/h4-12,16-17,21-22,26H,3,13-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyQMJVVHOHZDDRHV-YADHBBJMSA-N
XLogP3.68
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405314) is (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is CCc1oc2ccccc2c1CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is QMJVVHOHZDDRHV-YADHBBJMSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-3-23-20(19-11-7-8-12-24(19)32-23)13-26-22-15-29(14-21(22)18-9-5-4-6-10-18)33(30,31)25-16-28(2)17-27-25/h4-12,16-17,21-22,26H,3,13-15H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 464.59 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).