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

C22H27FN2O5S — CID 54644424

IUPACN-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1
InChIInChI=1S/C22H27FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20+,21-/m1/s1
InChIKeyBNVKKUAMILSBSI-JRGCBEDISA-N
MW450.53 g/mol
LogP2.03
Rot. Bonds8

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

N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide (PubChem CID 54644424) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
PubChem CID54644424
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC NameN-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1
InChIInChI=1S/C22H27FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20+,21-/m1/s1
InChIKeyBNVKKUAMILSBSI-JRGCBEDISA-N
XLogP2.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide (CID 54644424) is N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-[(2R,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)NCc3ccccc3F)O[C@@H]2CO)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
The InChIKey is BNVKKUAMILSBSI-JRGCBEDISA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20+,21-/m1/s1.
What are the key properties of N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide has a molecular weight of 450.53 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide is sourced from PubChem (CID 54644424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).