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

C22H22N4O3S — CID 90404263

IUPAC(3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4occc4c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H22N4O3S/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/h2-11,14-15,19-20,24H,12-13H2,1H3/t19-,20+/m1/s1
InChIKeyNAXANKAFQIJHKS-UXHICEINSA-N
MW422.51 g/mol
LogP3.44
Rot. Bonds5

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

(3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90404263) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90404263
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name(3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4occc4c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H22N4O3S/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/h2-11,14-15,19-20,24H,12-13H2,1H3/t19-,20+/m1/s1
InChIKeyNAXANKAFQIJHKS-UXHICEINSA-N
XLogP3.44
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide
CID 11329402
2-(4-carbamimidoylanilino)-2-(7-ethyl-3-methyl-1-benzofuran-5-yl)-N-(1-methylimidazol-4-yl)sulfonylacetamide
CID 11363919
US9656955, Example 534
CID 90405314
US9656955, Example 443
CID 90405725
US9656955, Example 671
CID 90405919
US9656955, Example 428
CID 90406898
US9656955, Example 658
CID 90406938
1-methyl-N-[7-[3-(2-methylpiperidin-1-yl)propylamino]-1-benzofuran-5-yl]imidazole-4-sulfonamide
CID 172436530
1-[(1S)-1-[1-(benzofuran-5-yl)imidazol-2-yl]-2-phenyl-ethyl]-3-(2-fluorophenyl)sulfonyl-urea
CID 118950921
1-[1-[1-(1-Benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea
CID 118950922
1-[(1S)-1-[1-[3-(3-furyl)phenyl]imidazol-2-yl]-2-phenyl-ethyl]-3-(o-tolylsulfonyl)urea
CID 118950255
1-[(1S)-1-[1-(benzofuran-5-yl)imidazol-2-yl]-2-phenyl-ethyl]-3-(o-tolylsulfonyl)urea
CID 118950686

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90404263) is (3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4occc4c3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is NAXANKAFQIJHKS-UXHICEINSA-N. The full InChI is InChI=1S/C22H22N4O3S/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/h2-11,14-15,19-20,24H,12-13H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 422.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(1-benzofuran-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90404263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).