[(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid

C20H22ClFN2O5S — CID 91253803

IUPAC[(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
SMILESO=C(O)N[C@@H](CS(=O)(=O)N1CCC(Oc2ccc(Cl)cc2F)CC1)c1ccccc1
InChIInChI=1S/C20H22ClFN2O5S/c21-15-6-7-19(17(22)12-15)29-16-8-10-24(11-9-16)30(27,28)13-18(23-20(25)26)14-4-2-1-3-5-14/h1-7,12,16,18,23H,8-11,13H2,(H,25,26)/t18-/m0/s1
InChIKeyDNHMWMRWIAFXFO-SFHVURJKSA-N
MW456.92 g/mol
LogP3.66
Rot. Bonds7

About [(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid

[(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid (PubChem CID 91253803) has the molecular formula C20H22ClFN2O5S and a molecular weight of 456.92 g/mol. Its IUPAC name is [(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
PubChem CID91253803
Molecular FormulaC20H22ClFN2O5S
Molecular Weight456.92 g/mol
Exact Mass456.09
IUPAC Name[(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
SMILESO=C(O)N[C@@H](CS(=O)(=O)N1CCC(Oc2ccc(Cl)cc2F)CC1)c1ccccc1
InChIInChI=1S/C20H22ClFN2O5S/c21-15-6-7-19(17(22)12-15)29-16-8-10-24(11-9-16)30(27,28)13-18(23-20(25)26)14-4-2-1-3-5-14/h1-7,12,16,18,23H,8-11,13H2,(H,25,26)/t18-/m0/s1
InChIKeyDNHMWMRWIAFXFO-SFHVURJKSA-N
XLogP3.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid?
The IUPAC name of [(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid (CID 91253803) is [(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid is O=C(O)N[C@@H](CS(=O)(=O)N1CCC(Oc2ccc(Cl)cc2F)CC1)c1ccccc1.
What is the InChIKey of [(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid?
The InChIKey is DNHMWMRWIAFXFO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClFN2O5S/c21-15-6-7-19(17(22)12-15)29-16-8-10-24(11-9-16)30(27,28)13-18(23-20(25)26)14-4-2-1-3-5-14/h1-7,12,16,18,23H,8-11,13H2,(H,25,26)/t18-/m0/s1.
What are the key properties of [(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid?
[(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid has a molecular weight of 456.92 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid is sourced from PubChem (CID 91253803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).