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

C22H28FN3O5S — CID 54642527

IUPAC1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
SMILESCc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1
InChIInChI=1S/C22H28FN3O5S/c1-15-5-2-3-8-21(15)32(29,30)24-12-11-18-9-10-19(20(14-27)31-18)26-22(28)25-17-7-4-6-16(23)13-17/h2-8,13,18-20,24,27H,9-12,14H2,1H3,(H2,25,26,28)/t18-,19-,20+/m1/s1
InChIKeyLVRMBNMFBBUJLE-AQNXPRMDSA-N
MW465.55 g/mol
LogP2.53
Rot. Bonds8

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

1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea (PubChem CID 54642527) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
PubChem CID54642527
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
SMILESCc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1
InChIInChI=1S/C22H28FN3O5S/c1-15-5-2-3-8-21(15)32(29,30)24-12-11-18-9-10-19(20(14-27)31-18)26-22(28)25-17-7-4-6-16(23)13-17/h2-8,13,18-20,24,27H,9-12,14H2,1H3,(H2,25,26,28)/t18-,19-,20+/m1/s1
InChIKeyLVRMBNMFBBUJLE-AQNXPRMDSA-N
XLogP2.53
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.53
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
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-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea
CID 54638549
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644613
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639940
N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide
CID 54638889
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide
CID 53382752
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54643749
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
CID 54642794
1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54643537

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea (CID 54642527) is 1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea is Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
The InChIKey is LVRMBNMFBBUJLE-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-15-5-2-3-8-21(15)32(29,30)24-12-11-18-9-10-19(20(14-27)31-18)26-22(28)25-17-7-4-6-16(23)13-17/h2-8,13,18-20,24,27H,9-12,14H2,1H3,(H2,25,26,28)/t18-,19-,20+/m1/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea has a molecular weight of 465.55 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea is sourced from PubChem (CID 54642527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).