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

C22H27F2N3O6S — CID 54642416

IUPAC1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
SMILESCOc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)c1
InChIInChI=1S/C22H27F2N3O6S/c1-32-16-3-2-4-17(12-16)34(30,31)27-19-8-6-15(33-21(19)13-28)9-10-25-22(29)26-20-11-14(23)5-7-18(20)24/h2-5,7,11-12,15,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t15-,19-,21-/m1/s1
InChIKeyGMGZOHIVCLZLKK-QFIXIFRTSA-N
MW499.54 g/mol
LogP2.37
Rot. Bonds9

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

1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea (PubChem CID 54642416) has the molecular formula C22H27F2N3O6S and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
PubChem CID54642416
Molecular FormulaC22H27F2N3O6S
Molecular Weight499.54 g/mol
Exact Mass499.16
IUPAC Name1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
SMILESCOc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)c1
InChIInChI=1S/C22H27F2N3O6S/c1-32-16-3-2-4-17(12-16)34(30,31)27-19-8-6-15(33-21(19)13-28)9-10-25-22(29)26-20-11-14(23)5-7-18(20)24/h2-5,7,11-12,15,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t15-,19-,21-/m1/s1
InChIKeyGMGZOHIVCLZLKK-QFIXIFRTSA-N
XLogP2.37
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
CID 54641700
1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
CID 54644929
N-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzenesulfonamide
CID 54642098
N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643813
N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643818
N-[2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645768
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382667
N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide
CID 54641725
N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54644441
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
CID 54644308
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
CID 54640399

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea (CID 54642416) is 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea is COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)c1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea?
The InChIKey is GMGZOHIVCLZLKK-QFIXIFRTSA-N. The full InChI is InChI=1S/C22H27F2N3O6S/c1-32-16-3-2-4-17(12-16)34(30,31)27-19-8-6-15(33-21(19)13-28)9-10-25-22(29)26-20-11-14(23)5-7-18(20)24/h2-5,7,11-12,15,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t15-,19-,21-/m1/s1.
What are the key properties of 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea?
1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea has a molecular weight of 499.54 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea is sourced from PubChem (CID 54642416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).