2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid

C15H19NO7S — CID 54642564

IUPAC2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)O)O[C@H]2CO)cc1
InChIInChI=1S/C15H19NO7S/c1-22-10-2-5-12(6-3-10)24(20,21)16-13-7-4-11(8-15(18)19)23-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13-,14+/m1/s1
InChIKeyCKPAPQIIXSLJFJ-BNOWGMLFSA-N
MW357.38 g/mol
LogP0.13
Rot. Bonds7

About 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid

2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid (PubChem CID 54642564) has the molecular formula C15H19NO7S and a molecular weight of 357.38 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
PubChem CID54642564
Molecular FormulaC15H19NO7S
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Name2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)O)O[C@H]2CO)cc1
InChIInChI=1S/C15H19NO7S/c1-22-10-2-5-12(6-3-10)24(20,21)16-13-7-4-11(8-15(18)19)23-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13-,14+/m1/s1
InChIKeyCKPAPQIIXSLJFJ-BNOWGMLFSA-N
XLogP0.13
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide
CID 54642132
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide
CID 54642135
2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382630
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide
CID 54641393
N-ethyl-2-[(2R,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641241
N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54639233
N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643731
N-[(4-fluorophenyl)methyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54640708
N-cyclobutyl-2-[(2R,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645427
N-[3-(dimethylamino)propyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643673
N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643667
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
CID 54643222

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid (CID 54642564) is 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid is COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)O)O[C@H]2CO)cc1.
What is the InChIKey of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The InChIKey is CKPAPQIIXSLJFJ-BNOWGMLFSA-N. The full InChI is InChI=1S/C15H19NO7S/c1-22-10-2-5-12(6-3-10)24(20,21)16-13-7-4-11(8-15(18)19)23-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13-,14+/m1/s1.
What are the key properties of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid has a molecular weight of 357.38 g/mol, XLogP of 0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid is sourced from PubChem (CID 54642564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).