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

C22H28FN3O5S — CID 54641961

IUPAC1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
SMILESCc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](CO)O2)cc1
InChIInChI=1S/C22H28FN3O5S/c1-15-5-8-19(9-6-15)32(29,30)24-12-11-18-7-10-20(21(14-27)31-18)26-22(28)25-17-4-2-3-16(23)13-17/h2-6,8-9,13,18,20-21,24,27H,7,10-12,14H2,1H3,(H2,25,26,28)/t18-,20-,21+/m0/s1
InChIKeyVJMZOTWMGXBKQX-SESVDKBCSA-N
MW465.55 g/mol
LogP2.53
Rot. Bonds8

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

1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea (PubChem CID 54641961) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
PubChem CID54641961
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
SMILESCc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](CO)O2)cc1
InChIInChI=1S/C22H28FN3O5S/c1-15-5-8-19(9-6-15)32(29,30)24-12-11-18-7-10-20(21(14-27)31-18)26-22(28)25-17-4-2-3-16(23)13-17/h2-6,8-9,13,18,20-21,24,27H,7,10-12,14H2,1H3,(H2,25,26,28)/t18-,20-,21+/m0/s1
InChIKeyVJMZOTWMGXBKQX-SESVDKBCSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea (CID 54641961) is 1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[(2S,3S,6S)-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)Nc3cccc(F)c3)[C@@H](CO)O2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
The InChIKey is VJMZOTWMGXBKQX-SESVDKBCSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-15-5-8-19(9-6-15)32(29,30)24-12-11-18-7-10-20(21(14-27)31-18)26-22(28)25-17-4-2-3-16(23)13-17/h2-6,8-9,13,18,20-21,24,27H,7,10-12,14H2,1H3,(H2,25,26,28)/t18-,20-,21+/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea?
1-(3-fluorophenyl)-3-[(2S,3S,6S)-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-(3-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea is sourced from PubChem (CID 54641961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).