N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide

C21H24ClFN2O5S — CID 54643175

IUPACN-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1)c1ccccc1F
InChIInChI=1S/C21H24ClFN2O5S/c22-14-5-8-16(9-6-14)31(28,29)25-19-10-7-15(30-20(19)13-26)11-12-24-21(27)17-3-1-2-4-18(17)23/h1-6,8-9,15,19-20,25-26H,7,10-13H2,(H,24,27)/t15-,19+,20-/m0/s1
InChIKeyHUQMVEFBXODVNG-BEVDRBHNSA-N
MW470.95 g/mol
LogP2.49
Rot. Bonds8

About N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide

N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide (PubChem CID 54643175) has the molecular formula C21H24ClFN2O5S and a molecular weight of 470.95 g/mol. Its IUPAC name is N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
PubChem CID54643175
Molecular FormulaC21H24ClFN2O5S
Molecular Weight470.95 g/mol
Exact Mass470.11
IUPAC NameN-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1)c1ccccc1F
InChIInChI=1S/C21H24ClFN2O5S/c22-14-5-8-16(9-6-14)31(28,29)25-19-10-7-15(30-20(19)13-26)11-12-24-21(27)17-3-1-2-4-18(17)23/h1-6,8-9,15,19-20,25-26H,7,10-13H2,(H,24,27)/t15-,19+,20-/m0/s1
InChIKeyHUQMVEFBXODVNG-BEVDRBHNSA-N
XLogP2.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide (CID 54643175) is N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide is O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1)c1ccccc1F.
What is the InChIKey of N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
The InChIKey is HUQMVEFBXODVNG-BEVDRBHNSA-N. The full InChI is InChI=1S/C21H24ClFN2O5S/c22-14-5-8-16(9-6-14)31(28,29)25-19-10-7-15(30-20(19)13-26)11-12-24-21(27)17-3-1-2-4-18(17)23/h1-6,8-9,15,19-20,25-26H,7,10-13H2,(H,24,27)/t15-,19+,20-/m0/s1.
What are the key properties of N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide has a molecular weight of 470.95 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 54643175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).