(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C23H26N4O3S — CID 90406938

IUPAC(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4c(c3)CCCO4)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C23H26N4O3S/c1-26-15-23(24-16-26)31(28,29)27-13-20(17-6-3-2-4-7-17)21(14-27)25-19-9-10-22-18(12-19)8-5-11-30-22/h2-4,6-7,9-10,12,15-16,20-21,25H,5,8,11,13-14H2,1H3/t20-,21+/m1/s1
InChIKeyBZDQRLXTHALZTM-RTWAWAEBSA-N
MW438.55 g/mol
LogP3.01
Rot. Bonds5

About (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90406938) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90406938
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4c(c3)CCCO4)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C23H26N4O3S/c1-26-15-23(24-16-26)31(28,29)27-13-20(17-6-3-2-4-7-17)21(14-27)25-19-9-10-22-18(12-19)8-5-11-30-22/h2-4,6-7,9-10,12,15-16,20-21,25H,5,8,11,13-14H2,1H3/t20-,21+/m1/s1
InChIKeyBZDQRLXTHALZTM-RTWAWAEBSA-N
XLogP3.01
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.01
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-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90406938) is (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4c(c3)CCCO4)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is BZDQRLXTHALZTM-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-26-15-23(24-16-26)31(28,29)27-13-20(17-6-3-2-4-7-17)21(14-27)25-19-9-10-22-18(12-19)8-5-11-30-22/h2-4,6-7,9-10,12,15-16,20-21,25H,5,8,11,13-14H2,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 438.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90406938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).