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

C21H25F2N3O5S — CID 54644579

IUPAC1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO
InChIInChI=1S/C21H25F2N3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19+,20-/m1/s1
InChIKeyOUORWWJUXBPWMB-UIAACRFSSA-N
MW469.51 g/mol
LogP2.36
Rot. Bonds8

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

1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 54644579) has the molecular formula C21H25F2N3O5S and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
PubChem CID54644579
Molecular FormulaC21H25F2N3O5S
Molecular Weight469.51 g/mol
Exact Mass469.15
IUPAC Name1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO
InChIInChI=1S/C21H25F2N3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19+,20-/m1/s1
InChIKeyOUORWWJUXBPWMB-UIAACRFSSA-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,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
CID 54644528
1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
CID 54644534
1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54643537
1-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54644333
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644613
1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54644341
1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54638976
N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54644142
2-cyclopropyl-N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 54642593
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (CID 54644579) is 1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is O=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is OUORWWJUXBPWMB-UIAACRFSSA-N. The full InChI is InChI=1S/C21H25F2N3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19+,20-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
1-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-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-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 54644579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).