[(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid

C23H30N2O5S — CID 90731051

IUPAC[(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
SMILESCc1ccc(C)c(COC2CCN(S(=O)(=O)C[C@H](NC(=O)O)c3ccccc3)CC2)c1
InChIInChI=1S/C23H30N2O5S/c1-17-8-9-18(2)20(14-17)15-30-21-10-12-25(13-11-21)31(28,29)16-22(24-23(26)27)19-6-4-3-5-7-19/h3-9,14,21-22,24H,10-13,15-16H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyLLKBZEZVXRQYIU-QFIPXVFZSA-N
MW446.57 g/mol
LogP3.62
Rot. Bonds8

About [(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid

[(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid (PubChem CID 90731051) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is [(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
PubChem CID90731051
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name[(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
SMILESCc1ccc(C)c(COC2CCN(S(=O)(=O)C[C@H](NC(=O)O)c3ccccc3)CC2)c1
InChIInChI=1S/C23H30N2O5S/c1-17-8-9-18(2)20(14-17)15-30-21-10-12-25(13-11-21)31(28,29)16-22(24-23(26)27)19-6-4-3-5-7-19/h3-9,14,21-22,24H,10-13,15-16H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyLLKBZEZVXRQYIU-QFIPXVFZSA-N
XLogP3.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid?
The IUPAC name of [(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid (CID 90731051) is [(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid is Cc1ccc(C)c(COC2CCN(S(=O)(=O)C[C@H](NC(=O)O)c3ccccc3)CC2)c1.
What is the InChIKey of [(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid?
The InChIKey is LLKBZEZVXRQYIU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-17-8-9-18(2)20(14-17)15-30-21-10-12-25(13-11-21)31(28,29)16-22(24-23(26)27)19-6-4-3-5-7-19/h3-9,14,21-22,24H,10-13,15-16H2,1-2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of [(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid?
[(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid has a molecular weight of 446.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid is sourced from PubChem (CID 90731051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).