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

C21H24F3N3O5S — CID 54644380

IUPAC1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
SMILESO=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)Nc1cc(F)ccc1F
InChIInChI=1S/C21H24F3N3O5S/c22-13-2-1-3-16(10-13)33(30,31)27-18-7-5-15(32-20(18)12-28)8-9-25-21(29)26-19-11-14(23)4-6-17(19)24/h1-4,6,10-11,15,18,20,27-28H,5,7-9,12H2,(H2,25,26,29)/t15-,18+,20+/m0/s1
InChIKeyYXIBIKZVONGEIF-QKYXUNIQSA-N
MW487.50 g/mol
LogP2.50
Rot. Bonds8

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

1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea (PubChem CID 54644380) has the molecular formula C21H24F3N3O5S and a molecular weight of 487.50 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
PubChem CID54644380
Molecular FormulaC21H24F3N3O5S
Molecular Weight487.50 g/mol
Exact Mass487.14
IUPAC Name1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
SMILESO=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)Nc1cc(F)ccc1F
InChIInChI=1S/C21H24F3N3O5S/c22-13-2-1-3-16(10-13)33(30,31)27-18-7-5-15(32-20(18)12-28)8-9-25-21(29)26-19-11-14(23)4-6-17(19)24/h1-4,6,10-11,15,18,20,27-28H,5,7-9,12H2,(H2,25,26,29)/t15-,18+,20+/m0/s1
InChIKeyYXIBIKZVONGEIF-QKYXUNIQSA-N
XLogP2.50
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea (CID 54644380) is 1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea is O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
The InChIKey is YXIBIKZVONGEIF-QKYXUNIQSA-N. The full InChI is InChI=1S/C21H24F3N3O5S/c22-13-2-1-3-16(10-13)33(30,31)27-18-7-5-15(32-20(18)12-28)8-9-25-21(29)26-19-11-14(23)4-6-17(19)24/h1-4,6,10-11,15,18,20,27-28H,5,7-9,12H2,(H2,25,26,29)/t15-,18+,20+/m0/s1.
What are the key properties of 1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea has a molecular weight of 487.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea is sourced from PubChem (CID 54644380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).