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

C24H26N4O3S — CID 90405725

IUPAC(3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCc1oc2ccccc2c1CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H26N4O3S/c1-17-20(19-10-6-7-11-23(19)31-17)12-25-22-14-28(13-21(22)18-8-4-3-5-9-18)32(29,30)24-15-27(2)16-26-24/h3-11,15-16,21-22,25H,12-14H2,1-2H3/t21-,22+/m1/s1
InChIKeyVKOQTRYEMIHDJL-YADHBBJMSA-N
MW450.56 g/mol
LogP3.42
Rot. Bonds6

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

(3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405725) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is (3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405725
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name(3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCc1oc2ccccc2c1CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H26N4O3S/c1-17-20(19-10-6-7-11-23(19)31-17)12-25-22-14-28(13-21(22)18-8-4-3-5-9-18)32(29,30)24-15-27(2)16-26-24/h3-11,15-16,21-22,25H,12-14H2,1-2H3/t21-,22+/m1/s1
InChIKeyVKOQTRYEMIHDJL-YADHBBJMSA-N
XLogP3.42
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.42
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-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405725) is (3R,4S)-N-[(2-methyl-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-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cc1oc2ccccc2c1CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is VKOQTRYEMIHDJL-YADHBBJMSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-17-20(19-10-6-7-11-23(19)31-17)12-25-22-14-28(13-21(22)18-8-4-3-5-9-18)32(29,30)24-15-27(2)16-26-24/h3-11,15-16,21-22,25H,12-14H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 450.56 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).