benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate

C23H28FNO5S — CID 142670860

IUPACbenzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate
SMILESCc1cc(S(=O)(=O)N[C@@H](C(=O)OCc2ccccc2)[C@@H](C)OC2CCCC2)ccc1F
InChIInChI=1S/C23H28FNO5S/c1-16-14-20(12-13-21(16)24)31(27,28)25-22(17(2)30-19-10-6-7-11-19)23(26)29-15-18-8-4-3-5-9-18/h3-5,8-9,12-14,17,19,22,25H,6-7,10-11,15H2,1-2H3/t17-,22-/m1/s1
InChIKeyHHWPAEWRKUZFOX-VGOFRKELSA-N
MW449.54 g/mol
LogP3.87
Rot. Bonds9

About benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate

benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate (PubChem CID 142670860) has the molecular formula C23H28FNO5S and a molecular weight of 449.54 g/mol. Its IUPAC name is benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate
PubChem CID142670860
Molecular FormulaC23H28FNO5S
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Namebenzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate
SMILESCc1cc(S(=O)(=O)N[C@@H](C(=O)OCc2ccccc2)[C@@H](C)OC2CCCC2)ccc1F
InChIInChI=1S/C23H28FNO5S/c1-16-14-20(12-13-21(16)24)31(27,28)25-22(17(2)30-19-10-6-7-11-19)23(26)29-15-18-8-4-3-5-9-18/h3-5,8-9,12-14,17,19,22,25H,6-7,10-11,15H2,1-2H3/t17-,22-/m1/s1
InChIKeyHHWPAEWRKUZFOX-VGOFRKELSA-N
XLogP3.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate (CID 142670860) is benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate is Cc1cc(S(=O)(=O)N[C@@H](C(=O)OCc2ccccc2)[C@@H](C)OC2CCCC2)ccc1F.
What is the InChIKey of benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate?
The InChIKey is HHWPAEWRKUZFOX-VGOFRKELSA-N. The full InChI is InChI=1S/C23H28FNO5S/c1-16-14-20(12-13-21(16)24)31(27,28)25-22(17(2)30-19-10-6-7-11-19)23(26)29-15-18-8-4-3-5-9-18/h3-5,8-9,12-14,17,19,22,25H,6-7,10-11,15H2,1-2H3/t17-,22-/m1/s1.
What are the key properties of benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate?
benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate has a molecular weight of 449.54 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 142670860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).