1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea

C22H28FN3O5S — CID 54643537

IUPAC1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
SMILESCc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)cc1
InChIInChI=1S/C22H28FN3O5S/c1-15-6-9-17(10-7-15)32(29,30)24-13-12-16-8-11-20(21(14-27)31-16)26-22(28)25-19-5-3-2-4-18(19)23/h2-7,9-10,16,20-21,24,27H,8,11-14H2,1H3,(H2,25,26,28)/t16-,20+,21-/m1/s1
InChIKeyKOOQVDHPRMSONO-TYCQWZJGSA-N
MW465.55 g/mol
LogP2.53
Rot. Bonds8

About 1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea

1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea (PubChem CID 54643537) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
PubChem CID54643537
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
SMILESCc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)cc1
InChIInChI=1S/C22H28FN3O5S/c1-15-6-9-17(10-7-15)32(29,30)24-13-12-16-8-11-20(21(14-27)31-16)26-22(28)25-19-5-3-2-4-18(19)23/h2-7,9-10,16,20-21,24,27H,8,11-14H2,1H3,(H2,25,26,28)/t16-,20+,21-/m1/s1
InChIKeyKOOQVDHPRMSONO-TYCQWZJGSA-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-(2-fluorophenyl)-3-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644579
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-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54644333
1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54644341
1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea
CID 54643267
1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea
CID 54643264
1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54638976
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-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644613

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea (CID 54643537) is 1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea is Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
The InChIKey is KOOQVDHPRMSONO-TYCQWZJGSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-15-6-9-17(10-7-15)32(29,30)24-13-12-16-8-11-20(21(14-27)31-16)26-22(28)25-19-5-3-2-4-18(19)23/h2-7,9-10,16,20-21,24,27H,8,11-14H2,1H3,(H2,25,26,28)/t16-,20+,21-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-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-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea is sourced from PubChem (CID 54643537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).