2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

C21H22Cl2N2O5S — CID 54638643

IUPAC2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19+,20-/m1/s1
InChIKeyLRDWIZFOJOHHOT-UIAACRFSSA-N
MW485.39 g/mol
LogP2.66
Rot. Bonds8

About 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 54638643) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
PubChem CID54638643
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19+,20-/m1/s1
InChIKeyLRDWIZFOJOHHOT-UIAACRFSSA-N
XLogP2.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643053
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643213
N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643731
2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382630
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-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide
CID 54639757
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643305
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643304
N-ethyl-2-[(2R,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641241
N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54640347
N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54644368
N-[(3-fluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54644367

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (CID 54638643) is 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The InChIKey is LRDWIZFOJOHHOT-UIAACRFSSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19+,20-/m1/s1.
What are the key properties of 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide has a molecular weight of 485.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 54638643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).