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

C19H31N3O5S — CID 54643267

IUPAC1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea
SMILESCc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)NC(C)C)[C@@H](CO)O2)cc1
InChIInChI=1S/C19H31N3O5S/c1-13(2)21-19(24)22-17-9-6-15(27-18(17)12-23)10-11-20-28(25,26)16-7-4-14(3)5-8-16/h4-5,7-8,13,15,17-18,20,23H,6,9-12H2,1-3H3,(H2,21,22,24)/t15-,17-,18-/m1/s1
InChIKeyHLBUERDBRRAJQW-KBAYOESNSA-N
MW413.54 g/mol
LogP1.28
Rot. Bonds8

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

1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea (PubChem CID 54643267) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea
PubChem CID54643267
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea
SMILESCc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)NC(C)C)[C@@H](CO)O2)cc1
InChIInChI=1S/C19H31N3O5S/c1-13(2)21-19(24)22-17-9-6-15(27-18(17)12-23)10-11-20-28(25,26)16-7-4-14(3)5-8-16/h4-5,7-8,13,15,17-18,20,23H,6,9-12H2,1-3H3,(H2,21,22,24)/t15-,17-,18-/m1/s1
InChIKeyHLBUERDBRRAJQW-KBAYOESNSA-N
XLogP1.28
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea
CID 54643264
1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54643537
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 54641580
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 54643969
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 54643974
N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54644142
1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
CID 54638929
1-[(2R,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
CID 54638928
1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54638976
N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]ethyl]cyclopropanecarboxamide
CID 54644908
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea (CID 54643267) is 1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea is Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)NC(C)C)[C@@H](CO)O2)cc1.
What is the InChIKey of 1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea?
The InChIKey is HLBUERDBRRAJQW-KBAYOESNSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-13(2)21-19(24)22-17-9-6-15(27-18(17)12-23)10-11-20-28(25,26)16-7-4-14(3)5-8-16/h4-5,7-8,13,15,17-18,20,23H,6,9-12H2,1-3H3,(H2,21,22,24)/t15-,17-,18-/m1/s1.
What are the key properties of 1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea?
1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea has a molecular weight of 413.54 g/mol, XLogP of 1.28, 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)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 54643267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).