[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone

C29H30FNO5S — CID 155297837

IUPAC[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC(c2ccc(OCc3ccccc3)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H30FNO5S/c30-25-8-12-27(13-9-25)37(33,34)29(16-17-31(21-29)28(32)23-14-18-35-19-15-23)24-6-10-26(11-7-24)36-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2
InChIKeyVCIWLFPZQXFSKY-UHFFFAOYSA-N
MW523.63 g/mol
LogP4.73
Rot. Bonds7

About [3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone

[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 155297837) has the molecular formula C29H30FNO5S and a molecular weight of 523.63 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID155297837
Molecular FormulaC29H30FNO5S
Molecular Weight523.63 g/mol
Exact Mass523.18
IUPAC Name[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC(c2ccc(OCc3ccccc3)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H30FNO5S/c30-25-8-12-27(13-9-25)37(33,34)29(16-17-31(21-29)28(32)23-14-18-35-19-15-23)24-6-10-26(11-7-24)36-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2
InChIKeyVCIWLFPZQXFSKY-UHFFFAOYSA-N
XLogP4.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 155297837) is [3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCC(c2ccc(OCc3ccccc3)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is VCIWLFPZQXFSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO5S/c30-25-8-12-27(13-9-25)37(33,34)29(16-17-31(21-29)28(32)23-14-18-35-19-15-23)24-6-10-26(11-7-24)36-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2.
What are the key properties of [3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 523.63 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 155297837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).