(3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C22H24N4O3S — CID 90405919

IUPAC(3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4c(c3)CCO4)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H24N4O3S/c1-25-14-22(23-15-25)30(27,28)26-12-19(16-5-3-2-4-6-16)20(13-26)24-18-7-8-21-17(11-18)9-10-29-21/h2-8,11,14-15,19-20,24H,9-10,12-13H2,1H3/t19-,20+/m1/s1
InChIKeyPRULMXPTHZIWKP-UXHICEINSA-N
MW424.53 g/mol
LogP2.62
Rot. Bonds5

About (3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405919) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is (3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405919
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name(3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4c(c3)CCO4)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H24N4O3S/c1-25-14-22(23-15-25)30(27,28)26-12-19(16-5-3-2-4-6-16)20(13-26)24-18-7-8-21-17(11-18)9-10-29-21/h2-8,11,14-15,19-20,24H,9-10,12-13H2,1H3/t19-,20+/m1/s1
InChIKeyPRULMXPTHZIWKP-UXHICEINSA-N
XLogP2.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405919) is (3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4c(c3)CCO4)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is PRULMXPTHZIWKP-UXHICEINSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-25-14-22(23-15-25)30(27,28)26-12-19(16-5-3-2-4-6-16)20(13-26)24-18-7-8-21-17(11-18)9-10-29-21/h2-8,11,14-15,19-20,24H,9-10,12-13H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 424.53 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).