N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide

C18H22FN3O4S — CID 70818604

IUPACN-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-c2ncc(F)cn2)cc1
InChIInChI=1S/C18H22FN3O4S/c1-2-27(23,24)22-17-7-8-25-11-14(17)12-26-16-5-3-13(4-6-16)18-20-9-15(19)10-21-18/h3-6,9-10,14,17,22H,2,7-8,11-12H2,1H3/t14-,17+/m1/s1
InChIKeyPCUUHSLRCXVOIG-PBHICJAKSA-N
MW395.46 g/mol
LogP2.01
Rot. Bonds7

About N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide

N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide (PubChem CID 70818604) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
PubChem CID70818604
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC NameN-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-c2ncc(F)cn2)cc1
InChIInChI=1S/C18H22FN3O4S/c1-2-27(23,24)22-17-7-8-25-11-14(17)12-26-16-5-3-13(4-6-16)18-20-9-15(19)10-21-18/h3-6,9-10,14,17,22H,2,7-8,11-12H2,1H3/t14-,17+/m1/s1
InChIKeyPCUUHSLRCXVOIG-PBHICJAKSA-N
XLogP2.01
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
The IUPAC name of N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide (CID 70818604) is N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-c2ncc(F)cn2)cc1.
What is the InChIKey of N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
The InChIKey is PCUUHSLRCXVOIG-PBHICJAKSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-2-27(23,24)22-17-7-8-25-11-14(17)12-26-16-5-3-13(4-6-16)18-20-9-15(19)10-21-18/h3-6,9-10,14,17,22H,2,7-8,11-12H2,1H3/t14-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide has a molecular weight of 395.46 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide is sourced from PubChem (CID 70818604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).