(3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine

C18H27NO4S — CID 134948074

IUPAC(3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](CCCC3OCCCO3)C2)cc1
InChIInChI=1S/C18H27NO4S/c1-15-6-8-17(9-7-15)24(20,21)19-11-10-16(14-19)4-2-5-18-22-12-3-13-23-18/h6-9,16,18H,2-5,10-14H2,1H3/t16-/m1/s1
InChIKeyIVWPMRZKJSOSIX-MRXNPFEDSA-N
MW353.48 g/mol
LogP2.94
Rot. Bonds6

About (3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine

(3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 134948074) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is (3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID134948074
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name(3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](CCCC3OCCCO3)C2)cc1
InChIInChI=1S/C18H27NO4S/c1-15-6-8-17(9-7-15)24(20,21)19-11-10-16(14-19)4-2-5-18-22-12-3-13-23-18/h6-9,16,18H,2-5,10-14H2,1H3/t16-/m1/s1
InChIKeyIVWPMRZKJSOSIX-MRXNPFEDSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
2-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 55064427
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134960206
N-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 63879807
(2R)-2-hexyl-4-(4-methylphenyl)sulfonylmorpholine
CID 101366739
CID 162403759
CID 162403759
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine (CID 134948074) is (3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CC[C@@H](CCCC3OCCCO3)C2)cc1.
What is the InChIKey of (3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is IVWPMRZKJSOSIX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-15-6-8-17(9-7-15)24(20,21)19-11-10-16(14-19)4-2-5-18-22-12-3-13-23-18/h6-9,16,18H,2-5,10-14H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
(3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 353.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(1,3-dioxan-2-yl)propyl]-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 134948074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).