[(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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Related Compounds

[(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
CID 91253803
(3R)-3-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-pyridin-2-ylpropanamide
CID 91243243
2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797456
N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46772832
N-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 95554601
N-[(1R)-3-methyl-1-phenylbutyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 25478191
(3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide
CID 91395633
1-[(2-methylphenyl)methylsulfonyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 92802456
N-[1-cyclopropyl-2-[4-[(2-methylquinolin-4-yl)methoxy]piperidin-1-yl]sulfonylethyl]-N-hydroxyformamide
CID 87916888
1-(2,5-dimethylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 133255017
1-(2,5-dimethylphenyl)sulfonyl-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 100780467
1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 55691455

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).