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

C21H25ClFN3O5S — CID 54638549

IUPAC1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO
InChIInChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19-,20-/m1/s1
InChIKeyFXPAFMKRDBMTQM-MISYRCLQSA-N
MW485.97 g/mol
LogP2.88
Rot. Bonds8

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

1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea (PubChem CID 54638549) has the molecular formula C21H25ClFN3O5S and a molecular weight of 485.97 g/mol. Its IUPAC name is 1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea
PubChem CID54638549
Molecular FormulaC21H25ClFN3O5S
Molecular Weight485.97 g/mol
Exact Mass485.12
IUPAC Name1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO
InChIInChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19-,20-/m1/s1
InChIKeyFXPAFMKRDBMTQM-MISYRCLQSA-N
XLogP2.88
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54642398
N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide
CID 54641725
1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54642527
N-[(2R,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide
CID 54643954
N-[(2S,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54640975
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
1-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644225
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644219
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645284
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645760
N-[(2R,3S,6R)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide
CID 54641325

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea (CID 54638549) is 1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO.
What is the InChIKey of 1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea?
The InChIKey is FXPAFMKRDBMTQM-MISYRCLQSA-N. The full InChI is InChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19-,20-/m1/s1.
What are the key properties of 1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea?
1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea has a molecular weight of 485.97 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 54638549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).