(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine

C22H28N4O3S — CID 90406898

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine
SMILESCCCc1ccc(CN[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)o1
InChIInChI=1S/C22H28N4O3S/c1-3-7-18-10-11-19(29-18)12-23-21-14-26(13-20(21)17-8-5-4-6-9-17)30(27,28)22-15-25(2)16-24-22/h4-6,8-11,15-16,20-21,23H,3,7,12-14H2,1-2H3/t20-,21+/m1/s1
InChIKeyOBTSALZFDWQWAS-RTWAWAEBSA-N
MW428.56 g/mol
LogP2.91
Rot. Bonds8

About (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine (PubChem CID 90406898) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine
PubChem CID90406898
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine
SMILESCCCc1ccc(CN[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)o1
InChIInChI=1S/C22H28N4O3S/c1-3-7-18-10-11-19(29-18)12-23-21-14-26(13-20(21)17-8-5-4-6-9-17)30(27,28)22-15-25(2)16-24-22/h4-6,8-11,15-16,20-21,23H,3,7,12-14H2,1-2H3/t20-,21+/m1/s1
InChIKeyOBTSALZFDWQWAS-RTWAWAEBSA-N
XLogP2.91
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine (CID 90406898) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine is CCCc1ccc(CN[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)o1.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine?
The InChIKey is OBTSALZFDWQWAS-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-3-7-18-10-11-19(29-18)12-23-21-14-26(13-20(21)17-8-5-4-6-9-17)30(27,28)22-15-25(2)16-24-22/h4-6,8-11,15-16,20-21,23H,3,7,12-14H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine has a molecular weight of 428.56 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 90406898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).