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

C22H28ClN3O6S — CID 54644341

IUPAC1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO
InChIInChI=1S/C22H28ClN3O6S/c1-31-20-5-3-2-4-18(20)25-22(28)26-19-11-8-16(32-21(19)14-27)12-13-24-33(29,30)17-9-6-15(23)7-10-17/h2-7,9-10,16,19,21,24,27H,8,11-14H2,1H3,(H2,25,26,28)/t16-,19+,21-/m0/s1
InChIKeyGSAJLXJRPSGHOX-SCWSEQNSSA-N
MW498.00 g/mol
LogP2.75
Rot. Bonds9

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

1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea (PubChem CID 54644341) has the molecular formula C22H28ClN3O6S and a molecular weight of 498.00 g/mol. Its IUPAC name is 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
PubChem CID54644341
Molecular FormulaC22H28ClN3O6S
Molecular Weight498.00 g/mol
Exact Mass497.14
IUPAC Name1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO
InChIInChI=1S/C22H28ClN3O6S/c1-31-20-5-3-2-4-18(20)25-22(28)26-19-11-8-16(32-21(19)14-27)12-13-24-33(29,30)17-9-6-15(23)7-10-17/h2-7,9-10,16,19,21,24,27H,8,11-14H2,1H3,(H2,25,26,28)/t16-,19+,21-/m0/s1
InChIKeyGSAJLXJRPSGHOX-SCWSEQNSSA-N
XLogP2.75
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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,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
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 54641580
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide
CID 54642579
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54638907
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-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639940

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea (CID 54644341) is 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO.
What is the InChIKey of 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea?
The InChIKey is GSAJLXJRPSGHOX-SCWSEQNSSA-N. The full InChI is InChI=1S/C22H28ClN3O6S/c1-31-20-5-3-2-4-18(20)25-22(28)26-19-11-8-16(32-21(19)14-27)12-13-24-33(29,30)17-9-6-15(23)7-10-17/h2-7,9-10,16,19,21,24,27H,8,11-14H2,1H3,(H2,25,26,28)/t16-,19+,21-/m0/s1.
What are the key properties of 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea?
1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 498.00 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 54644341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).