1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea

C21H25F2N3O5S — CID 54644929

IUPAC1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
SMILESO=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)Nc1ccc(F)cc1
InChIInChI=1S/C21H25F2N3O5S/c22-14-1-5-16(6-2-14)25-21(28)24-12-11-17-7-10-19(20(13-27)31-17)26-32(29,30)18-8-3-15(23)4-9-18/h1-6,8-9,17,19-20,26-27H,7,10-13H2,(H2,24,25,28)/t17-,19-,20+/m0/s1
InChIKeyDUTBUPNBCTUVJT-YSIASYRMSA-N
MW469.51 g/mol
LogP2.36
Rot. Bonds8

About 1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea

1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea (PubChem CID 54644929) has the molecular formula C21H25F2N3O5S and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
PubChem CID54644929
Molecular FormulaC21H25F2N3O5S
Molecular Weight469.51 g/mol
Exact Mass469.15
IUPAC Name1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
SMILESO=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)Nc1ccc(F)cc1
InChIInChI=1S/C21H25F2N3O5S/c22-14-1-5-16(6-2-14)25-21(28)24-12-11-17-7-10-19(20(13-27)31-17)26-32(29,30)18-8-3-15(23)4-9-18/h1-6,8-9,17,19-20,26-27H,7,10-13H2,(H2,24,25,28)/t17-,19-,20+/m0/s1
InChIKeyDUTBUPNBCTUVJT-YSIASYRMSA-N
XLogP2.36
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2R,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54639005
N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54639009
N-ethyl-2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641622
1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
CID 54640272
N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54644441
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644613
1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
CID 54642416
2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639113
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639116
N-cyclohexyl-2-[(2R,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54645399
N-cyclohexyl-2-[(2R,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54645394
N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54643763

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea (CID 54644929) is 1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea is O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
The InChIKey is DUTBUPNBCTUVJT-YSIASYRMSA-N. The full InChI is InChI=1S/C21H25F2N3O5S/c22-14-1-5-16(6-2-14)25-21(28)24-12-11-17-7-10-19(20(13-27)31-17)26-32(29,30)18-8-3-15(23)4-9-18/h1-6,8-9,17,19-20,26-27H,7,10-13H2,(H2,24,25,28)/t17-,19-,20+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea has a molecular weight of 469.51 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea is sourced from PubChem (CID 54644929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).