(1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol

C20H24FNO5S — CID 75529433

IUPAC(1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
SMILESCS(=O)(=O)c1ccc(OC[C@H]2C[C@@H](NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H24FNO5S/c1-28(25,26)17-8-6-16(7-9-17)27-12-14-10-18(20(24)19(14)23)22-11-13-2-4-15(21)5-3-13/h2-9,14,18-20,22-24H,10-12H2,1H3/t14-,18-,19-,20+/m1/s1
InChIKeyPIWGHDKKEAITAS-DMSXTEQDSA-N
MW409.48 g/mol
LogP1.51
Rot. Bonds7

About (1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol (PubChem CID 75529433) has the molecular formula C20H24FNO5S and a molecular weight of 409.48 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
PubChem CID75529433
Molecular FormulaC20H24FNO5S
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name(1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
SMILESCS(=O)(=O)c1ccc(OC[C@H]2C[C@@H](NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H24FNO5S/c1-28(25,26)17-8-6-16(7-9-17)27-12-14-10-18(20(24)19(14)23)22-11-13-2-4-15(21)5-3-13/h2-9,14,18-20,22-24H,10-12H2,1H3/t14-,18-,19-,20+/m1/s1
InChIKeyPIWGHDKKEAITAS-DMSXTEQDSA-N
XLogP1.51
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol (CID 75529433) is (1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol is CS(=O)(=O)c1ccc(OC[C@H]2C[C@@H](NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of (1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
The InChIKey is PIWGHDKKEAITAS-DMSXTEQDSA-N. The full InChI is InChI=1S/C20H24FNO5S/c1-28(25,26)17-8-6-16(7-9-17)27-12-14-10-18(20(24)19(14)23)22-11-13-2-4-15(21)5-3-13/h2-9,14,18-20,22-24H,10-12H2,1H3/t14-,18-,19-,20+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol has a molecular weight of 409.48 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(4-fluorophenyl)methylamino]-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 75529433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).