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

C19H23ClN2O4S — CID 70818750

IUPACN-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2ccc(Cl)cn2)cc1
InChIInChI=1S/C19H23ClN2O4S/c1-2-27(23,24)22-19-13-25-10-9-15(19)12-26-17-6-3-14(4-7-17)18-8-5-16(20)11-21-18/h3-8,11,15,19,22H,2,9-10,12-13H2,1H3/t15-,19+/m1/s1
InChIKeyJXCMWATYYDVRTN-BEFAXECRSA-N
MW410.92 g/mol
LogP3.13
Rot. Bonds7

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

N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide (PubChem CID 70818750) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide
PubChem CID70818750
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC NameN-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2ccc(Cl)cn2)cc1
InChIInChI=1S/C19H23ClN2O4S/c1-2-27(23,24)22-19-13-25-10-9-15(19)12-26-17-6-3-14(4-7-17)18-8-5-16(20)11-21-18/h3-8,11,15,19,22H,2,9-10,12-13H2,1H3/t15-,19+/m1/s1
InChIKeyJXCMWATYYDVRTN-BEFAXECRSA-N
XLogP3.13
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]carbamic acid
CID 70819480
N-[(3R,4S)-4-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-3-yl]methanesulfonamide
CID 70818590
N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
CID 70818604
N-[(3R,4R)-4-[(4-propan-2-ylphenoxy)methyl]oxolan-3-yl]ethanesulfonamide
CID 70818397
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-[[2-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
CID 70819016
N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
CID 70819027
N-[3-[[4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]cyclopropanesulfonamide
CID 70818848
N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide
CID 158942779
(3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine
CID 70818782
1-chloro-N-[(3R,4R)-3-[(4-propan-2-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 89036138
tert-butyl N-[(3R,4S)-4-[[4-(5-chloro-3-fluoro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]carbamate
CID 86709105

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide (CID 70818750) is N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2ccc(Cl)cn2)cc1.
What is the InChIKey of N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide?
The InChIKey is JXCMWATYYDVRTN-BEFAXECRSA-N. The full InChI is InChI=1S/C19H23ClN2O4S/c1-2-27(23,24)22-19-13-25-10-9-15(19)12-26-17-6-3-14(4-7-17)18-8-5-16(20)11-21-18/h3-8,11,15,19,22H,2,9-10,12-13H2,1H3/t15-,19+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide?
N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide has a molecular weight of 410.92 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide is sourced from PubChem (CID 70818750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).