(2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine

C30H43NO5S — CID 10940386

IUPAC(2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine
SMILESCCCC1(CCC[C@H]2N[C@H](CCCCOCc3ccccc3)CC2S(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C30H43NO5S/c1-2-18-30(35-21-22-36-30)19-11-17-28-29(37(32,33)27-15-7-4-8-16-27)23-26(31-28)14-9-10-20-34-24-25-12-5-3-6-13-25/h3-8,12-13,15-16,26,28-29,31H,2,9-11,14,17-24H2,1H3/t26-,28-,29?/m1/s1
InChIKeyQXEQTQZLUBDYEY-QDKNURMMSA-N
MW529.74 g/mol
LogP5.66
Rot. Bonds15

About (2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine

(2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine (PubChem CID 10940386) has the molecular formula C30H43NO5S and a molecular weight of 529.74 g/mol. Its IUPAC name is (2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine.

Molecular Properties

Compound Name(2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine
PubChem CID10940386
Molecular FormulaC30H43NO5S
Molecular Weight529.74 g/mol
Exact Mass529.29
IUPAC Name(2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine
SMILESCCCC1(CCC[C@H]2N[C@H](CCCCOCc3ccccc3)CC2S(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C30H43NO5S/c1-2-18-30(35-21-22-36-30)19-11-17-28-29(37(32,33)27-15-7-4-8-16-27)23-26(31-28)14-9-10-20-34-24-25-12-5-3-6-13-25/h3-8,12-13,15-16,26,28-29,31H,2,9-11,14,17-24H2,1H3/t26-,28-,29?/m1/s1
InChIKeyQXEQTQZLUBDYEY-QDKNURMMSA-N
XLogP5.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cHexNH(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 101861626
4-[2-[4-(Benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine
CID 20689403
4-[2-[4-(Benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane
CID 91304939
4-[2-[4-(4-Methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine
CID 163899887
N-[(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 11591253
N-[(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 11705839
N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 101772514
N-[(1R)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 101772517
cHexNH(-2d)[Tos(-3d)][Bn(-5)]a-D-Araf1Me
CID 102178793
1-(benzenesulfonyl)-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]propan-2-amine
CID 128999848
(2S)-1-(benzenesulfonyl)-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]propan-2-amine
CID 129331258
(2R)-1-(benzenesulfonyl)-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]propan-2-amine
CID 129331259

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine?
The IUPAC name of (2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine (CID 10940386) is (2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine.
What is the SMILES notation for (2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine?
The canonical SMILES for (2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine is CCCC1(CCC[C@H]2N[C@H](CCCCOCc3ccccc3)CC2S(=O)(=O)c2ccccc2)OCCO1.
What is the InChIKey of (2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine?
The InChIKey is QXEQTQZLUBDYEY-QDKNURMMSA-N. The full InChI is InChI=1S/C30H43NO5S/c1-2-18-30(35-21-22-36-30)19-11-17-28-29(37(32,33)27-15-7-4-8-16-27)23-26(31-28)14-9-10-20-34-24-25-12-5-3-6-13-25/h3-8,12-13,15-16,26,28-29,31H,2,9-11,14,17-24H2,1H3/t26-,28-,29?/m1/s1.
What are the key properties of (2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine?
(2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine has a molecular weight of 529.74 g/mol, XLogP of 5.66, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-3-(benzenesulfonyl)-5-(4-phenylmethoxybutyl)-2-[3-(2-propyl-1,3-dioxolan-2-yl)propyl]pyrrolidine is sourced from PubChem (CID 10940386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).