N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide

C22H26Cl2N2O5S — CID 54643305

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1
InChIInChI=1S/C22H26Cl2N2O5S/c1-14-2-6-17(7-3-14)32(29,30)26-20-9-5-16(31-21(20)13-27)11-22(28)25-12-15-4-8-18(23)19(24)10-15/h2-4,6-8,10,16,20-21,26-27H,5,9,11-13H2,1H3,(H,25,28)/t16-,20-,21+/m0/s1
InChIKeyJWVVFDDRMVPVTB-ORYQWCPZSA-N
MW501.43 g/mol
LogP3.20
Rot. Bonds8

About N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide

N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide (PubChem CID 54643305) has the molecular formula C22H26Cl2N2O5S and a molecular weight of 501.43 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
PubChem CID54643305
Molecular FormulaC22H26Cl2N2O5S
Molecular Weight501.43 g/mol
Exact Mass500.09
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1
InChIInChI=1S/C22H26Cl2N2O5S/c1-14-2-6-17(7-3-14)32(29,30)26-20-9-5-16(31-21(20)13-27)11-22(28)25-12-15-4-8-18(23)19(24)10-15/h2-4,6-8,10,16,20-21,26-27H,5,9,11-13H2,1H3,(H,25,28)/t16-,20-,21+/m0/s1
InChIKeyJWVVFDDRMVPVTB-ORYQWCPZSA-N
XLogP3.20
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643304
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
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54643160
2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54643163
N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643818
N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643813
N-ethyl-2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641622
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641134
N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5S,6R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641130
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382667
2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 54638643
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide (CID 54643305) is N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide is Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
The InChIKey is JWVVFDDRMVPVTB-ORYQWCPZSA-N. The full InChI is InChI=1S/C22H26Cl2N2O5S/c1-14-2-6-17(7-3-14)32(29,30)26-20-9-5-16(31-21(20)13-27)11-22(28)25-12-15-4-8-18(23)19(24)10-15/h2-4,6-8,10,16,20-21,26-27H,5,9,11-13H2,1H3,(H,25,28)/t16-,20-,21+/m0/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide has a molecular weight of 501.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide is sourced from PubChem (CID 54643305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).