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

C17H27N3O5S — CID 54641751

IUPAC1-[(2R,3R,6S)-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-/m0/s1
InChIKeyFDLVHWOOJZTEJN-XHSDSOJGSA-N
MW385.49 g/mol
LogP1.05
Rot. Bonds8

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

1-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea (PubChem CID 54641751) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
PubChem CID54641751
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name1-[(2R,3R,6S)-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-/m0/s1
InChIKeyFDLVHWOOJZTEJN-XHSDSOJGSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The IUPAC name of 1-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea (CID 54641751) is 1-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(2R,3R,6S)-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-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The InChIKey is FDLVHWOOJZTEJN-XHSDSOJGSA-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-/m0/s1.
What are the key properties of 1-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
1-[(2R,3R,6S)-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-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea is sourced from PubChem (CID 54641751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).