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

C21H26FN3O5S — CID 54644534

IUPAC1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO
InChIInChI=1S/C21H26FN3O5S/c22-17-8-4-5-9-18(17)24-21(27)25-19-11-10-15(30-20(19)14-26)12-13-23-31(28,29)16-6-2-1-3-7-16/h1-9,15,19-20,23,26H,10-14H2,(H2,24,25,27)/t15-,19-,20-/m0/s1
InChIKeyQVAFTGDFIPFDRJ-YSSFQJQWSA-N
MW451.52 g/mol
LogP2.22
Rot. Bonds8

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

1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea (PubChem CID 54644534) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
PubChem CID54644534
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC Name1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO
InChIInChI=1S/C21H26FN3O5S/c22-17-8-4-5-9-18(17)24-21(27)25-19-11-10-15(30-20(19)14-26)12-13-23-31(28,29)16-6-2-1-3-7-16/h1-9,15,19-20,23,26H,10-14H2,(H2,24,25,27)/t15-,19-,20-/m0/s1
InChIKeyQVAFTGDFIPFDRJ-YSSFQJQWSA-N
XLogP2.22
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.22
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-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644579
1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54643537
1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54638976
1-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54644333
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-[(2R,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54642398
1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54644341
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644613
N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54643772

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea (CID 54644534) is 1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea is O=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO.
What is the InChIKey of 1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea?
The InChIKey is QVAFTGDFIPFDRJ-YSSFQJQWSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c22-17-8-4-5-9-18(17)24-21(27)25-19-11-10-15(30-20(19)14-26)12-13-23-31(28,29)16-6-2-1-3-7-16/h1-9,15,19-20,23,26H,10-14H2,(H2,24,25,27)/t15-,19-,20-/m0/s1.
What are the key properties of 1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea?
1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea has a molecular weight of 451.52 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 54644534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).