1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea

C17H27N3O5S — CID 54641750

IUPAC1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
SMILESCCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C17H27N3O5S/c1-2-26(23,24)18-11-10-14-8-9-15(16(12-21)25-14)20-17(22)19-13-6-4-3-5-7-13/h3-7,14-16,18,21H,2,8-12H2,1H3,(H2,19,20,22)/t14-,15+,16-/m1/s1
InChIKeyFDLVHWOOJZTEJN-OWCLPIDISA-N
MW385.49 g/mol
LogP1.05
Rot. Bonds8

About 1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea

1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea (PubChem CID 54641750) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
PubChem CID54641750
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
SMILESCCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C17H27N3O5S/c1-2-26(23,24)18-11-10-14-8-9-15(16(12-21)25-14)20-17(22)19-13-6-4-3-5-7-13/h3-7,14-16,18,21H,2,8-12H2,1H3,(H2,19,20,22)/t14-,15+,16-/m1/s1
InChIKeyFDLVHWOOJZTEJN-OWCLPIDISA-N
XLogP1.05
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CID 57341312
CID 57341312
CID 46885405
CID 46885405
CID 53382746
CID 53382746
CID 54640270
CID 54640270
CID 54641961
CID 54641961
CID 54642527
CID 54642527
CID 54643536
CID 54643536
CID 54644380
CID 54644380
CID 54644577
CID 54644577
CID 54644622
CID 54644622
CID 54644625
CID 54644625
CID 54644629
CID 54644629

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The IUPAC name of 1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea (CID 54641750) is 1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea is CCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1.
What is the InChIKey of 1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The InChIKey is FDLVHWOOJZTEJN-OWCLPIDISA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-2-26(23,24)18-11-10-14-8-9-15(16(12-21)25-14)20-17(22)19-13-6-4-3-5-7-13/h3-7,14-16,18,21H,2,8-12H2,1H3,(H2,19,20,22)/t14-,15+,16-/m1/s1.
What are the key properties of 1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea has a molecular weight of 385.49 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea is sourced from PubChem (CID 54641750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).