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

C21H25F2N3O5S — CID 54644613

IUPAC1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO
InChIInChI=1S/C21H25F2N3O5S/c22-14-5-7-15(8-6-14)25-21(28)26-18-10-9-16(31-19(18)13-27)11-12-24-32(29,30)20-4-2-1-3-17(20)23/h1-8,16,18-19,24,27H,9-13H2,(H2,25,26,28)/t16-,18-,19+/m0/s1
InChIKeyOIICTUIHCYAAOE-YTQUADARSA-N
MW469.51 g/mol
LogP2.36
Rot. Bonds8

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

1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 54644613) has the molecular formula C21H25F2N3O5S and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
PubChem CID54644613
Molecular FormulaC21H25F2N3O5S
Molecular Weight469.51 g/mol
Exact Mass469.15
IUPAC Name1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO
InChIInChI=1S/C21H25F2N3O5S/c22-14-5-7-15(8-6-14)25-21(28)26-18-10-9-16(31-19(18)13-27)11-12-24-32(29,30)20-4-2-1-3-17(20)23/h1-8,16,18-19,24,27H,9-13H2,(H2,25,26,28)/t16-,18-,19+/m0/s1
InChIKeyOIICTUIHCYAAOE-YTQUADARSA-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

1-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644225
1-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644226
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644219
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639940
1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644579
1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54642527
1-[(2R,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54642398
1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
CID 54644534
1-[(2S,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
CID 54644528
N-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
CID 54639931
N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
CID 54639928
N-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54639369

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (CID 54644613) is 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is OIICTUIHCYAAOE-YTQUADARSA-N. The full InChI is InChI=1S/C21H25F2N3O5S/c22-14-5-7-15(8-6-14)25-21(28)26-18-10-9-16(31-19(18)13-27)11-12-24-32(29,30)20-4-2-1-3-17(20)23/h1-8,16,18-19,24,27H,9-13H2,(H2,25,26,28)/t16-,18-,19+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]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-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 54644613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).