N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide

C22H27ClN2O6S — CID 54643818

IUPACN-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCOc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2CO)c1
InChIInChI=1S/C22H27ClN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-8,11,18,20-21,25-26H,9-10,12-14H2,1H3,(H,24,27)/t18-,20-,21+/m1/s1
InChIKeyWWSCTDIXSASFCN-NRSPTQNISA-N
MW482.99 g/mol
LogP2.24
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide (PubChem CID 54643818) has the molecular formula C22H27ClN2O6S and a molecular weight of 482.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
PubChem CID54643818
Molecular FormulaC22H27ClN2O6S
Molecular Weight482.99 g/mol
Exact Mass482.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCOc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2CO)c1
InChIInChI=1S/C22H27ClN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-8,11,18,20-21,25-26H,9-10,12-14H2,1H3,(H,24,27)/t18-,20-,21+/m1/s1
InChIKeyWWSCTDIXSASFCN-NRSPTQNISA-N
XLogP2.24
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643813
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382667
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-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
CID 54641700
N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54640319
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643305
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-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643304
N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]acetamide
CID 54641819
N-[(4-chlorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]acetamide
CID 54641815
1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
CID 54642416
N-[(4-fluorophenyl)methyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54640708

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide (CID 54643818) is N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide is COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2CO)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
The InChIKey is WWSCTDIXSASFCN-NRSPTQNISA-N. The full InChI is InChI=1S/C22H27ClN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-8,11,18,20-21,25-26H,9-10,12-14H2,1H3,(H,24,27)/t18-,20-,21+/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide has a molecular weight of 482.99 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide is sourced from PubChem (CID 54643818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).