(3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine

C19H19FN2O3S — CID 120766751

IUPAC(3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
SMILESCc1c(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)oc2ccc(F)cc12
InChIInChI=1S/C19H19FN2O3S/c1-12-15-9-14(20)7-8-18(15)25-19(12)26(23,24)22-10-16(17(21)11-22)13-5-3-2-4-6-13/h2-9,16-17H,10-11,21H2,1H3/t16-,17+/m0/s1
InChIKeyXCIKTMPDFDWCJV-DLBZAZTESA-N
MW374.44 g/mol
LogP3.00
Rot. Bonds3

About (3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120766751) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is (3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
PubChem CID120766751
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name(3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
SMILESCc1c(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)oc2ccc(F)cc12
InChIInChI=1S/C19H19FN2O3S/c1-12-15-9-14(20)7-8-18(15)25-19(12)26(23,24)22-10-16(17(21)11-22)13-5-3-2-4-6-13/h2-9,16-17H,10-11,21H2,1H3/t16-,17+/m0/s1
InChIKeyXCIKTMPDFDWCJV-DLBZAZTESA-N
XLogP3.00
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine (CID 120766751) is (3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine is Cc1c(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)oc2ccc(F)cc12.
What is the InChIKey of (3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is XCIKTMPDFDWCJV-DLBZAZTESA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-12-15-9-14(20)7-8-18(15)25-19(12)26(23,24)22-10-16(17(21)11-22)13-5-3-2-4-6-13/h2-9,16-17H,10-11,21H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 374.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120766751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).