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

C17H20FN3O4S — CID 70818590

IUPACN-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2ncc(F)cn2)cc1
InChIInChI=1S/C17H20FN3O4S/c1-26(22,23)21-16-11-24-7-6-13(16)10-25-15-4-2-12(3-5-15)17-19-8-14(18)9-20-17/h2-5,8-9,13,16,21H,6-7,10-11H2,1H3/t13-,16+/m1/s1
InChIKeyQCRYAKGZVMONNH-CJNGLKHVSA-N
MW381.43 g/mol
LogP1.62
Rot. Bonds6

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

N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide (PubChem CID 70818590) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide
PubChem CID70818590
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC NameN-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2ncc(F)cn2)cc1
InChIInChI=1S/C17H20FN3O4S/c1-26(22,23)21-16-11-24-7-6-13(16)10-25-15-4-2-12(3-5-15)17-19-8-14(18)9-20-17/h2-5,8-9,13,16,21H,6-7,10-11H2,1H3/t13-,16+/m1/s1
InChIKeyQCRYAKGZVMONNH-CJNGLKHVSA-N
XLogP1.62
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
CID 70818604
N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide
CID 70818750
N-[3-[[4-(3-fluoro-5-hydroxy-2-pyridinyl)phenoxy]methyl]oxan-4-yl]methanesulfonamide
CID 123645223
N-[3-[[4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]cyclopropanesulfonamide
CID 70818848
(3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine
CID 70818782
N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide
CID 86709107
N-[(3R,4S)-3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide
CID 70818798
N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
CID 70819027
5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine
CID 123943523
tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate
CID 86709105
N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide
CID 158942779
N-[(3S,4R)-3-[[2-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
CID 70819016

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide (CID 70818590) is N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2ncc(F)cn2)cc1.
What is the InChIKey of N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide?
The InChIKey is QCRYAKGZVMONNH-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-26(22,23)21-16-11-24-7-6-13(16)10-25-15-4-2-12(3-5-15)17-19-8-14(18)9-20-17/h2-5,8-9,13,16,21H,6-7,10-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide?
N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide has a molecular weight of 381.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide is sourced from PubChem (CID 70818590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).